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(+)-mollisacacidin

Family: Plantae - Mimosoideae
Kingdom: Plantae
Class: Anthocyanidine
- Subclass: Leucoanthocyanidin

Canonical Smiles	Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2O)O)c1ccc(c(c1)O)O
InChI	InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14+,15-/m1/s1
InChIKey	OFZBQQUVMQGHDJ-QLFBSQMISA-N
Formula	C₁₅H₁₄O₆
HBA	6
HBD	5
MW	290.27
Rotatable Bonds	1
TPSA	110.38
LogP	1.33
Number Rings	3
Number Aromatic Rings	2
Heavy Atom Count	21
Formal Charge	0
Fraction CSP3	0.2
Exact Mass	290.08
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Albizia glaberrima	Mimosoideae	Plantae	1179216

Showing of synonyms

Fotso GW, Kamga J, et al. (2017). Secondary metabolites with antiproliferative effects from Albizia glaberrima var glabrescens Oliv. (Mimosoideae).. Natural product research,2017, 31(17), 1981-1987. [View] [PubMed]

Pubchem: 164762

Cas: 967-27-1

Zinc: ZINC000006092138

Chebi: 196286

Nmrshiftdb2: 60065983

CPRiL: 409141

SMILES: c1cccc(c12)OC(CC2)c3ccccc3

Level: 1

Mol. Weight: 290.27 g/mol

SMILES: C1CCOc(c12)cccc2

Level: 0

Mol. Weight: 290.27 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 290.27 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.44
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.940
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -0.86

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.720
Plasma Protein Binding: 80.49
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 11.760
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -0.300
Biodegradation: Safe
Carcinogenesis: Toxic
Crustacean: Safe
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 1.520
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 4.500
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: 0.740
Rat (Acute): 1.990
Rat (Chronic Oral): 3.060
Fathead Minnow: 3.970
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 454.940
Hydration Free Energy: -12.990
Log(D) at pH=7.4: 1.570
Log(P): 0.36
Log S: -2.32
Log(Vapor Pressure): -9.65
Melting Point: 230.29
pKa Acid: 6.88
pKa Basic: 5.14

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.9718
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	3	0.9322
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.9318
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.9160
Stromelysin-1	P08254	MMP3_HUMAN	Homo sapiens	3	0.9128
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	3	0.9124
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.9081
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.8944
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	5	0.8914
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.8883
Tyrosine-protein kinase JAK3	P52333	JAK3_HUMAN	Homo sapiens	3	0.8854
Flavoredoxin	Q72HI0	Q72HI0_THET2	Thermus thermophilus	3	0.8852
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.8843
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.8833
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.8786
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.8782
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.8766
Cytohesin-2	Q99418	CYH2_HUMAN	Homo sapiens	3	0.8743
Mycocyclosin synthase	P9WPP7	CP121_MYCTU	Mycobacterium tuberculosis	3	0.8740
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.8666
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.8628
Major strawberry allergen Fra a 1-3	D0E0C7	FRA13_FRAAN	Fragaria ananassa	5	0.8626
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.8624
Lactoperoxidase	P80025	PERL_BOVIN	Bos taurus	3	0.8579
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8573
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.8558
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	5	0.8537
Diphtheria toxin	P00588	DTX_CORBE	Corynephage beta	3	0.8532
Ras-related protein Ral-B	P11234	RALB_HUMAN	Homo sapiens	3	0.8468
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.8439
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	3	0.8376
Chitinase	Q54276	Q54276_SERMA	Serratia marcescens	3	0.8372
Proton-gated ion channel	Q7NDN8	GLIC_GLOVI	Gloeobacter violaceus	3	0.8365
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.8364
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	3	0.8358
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.8321
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.8320
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8308
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8301
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	5	0.8300
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.8297
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.8254
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.8239
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.8232
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8230
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.8226
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.8216
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.8210
Poly [ADP-ribose] polymerase 1	P09874	PARP1_HUMAN	Homo sapiens	3	0.8210
Gag-Pol polyprotein	P0C6F2	POL_HV1LW	Human immunodeficiency virus type 1 group M subtype B	3	0.8199
DNA topoisomerase 4 subunit B	H7C794	PARE_ENTFA	Enterococcus faecalis	3	0.8181
Phenylalanine-4-hydroxylase	P00439	PH4H_HUMAN	Homo sapiens	3	0.8181
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	4	0.8167
Chalcone--flavanone isomerase 1	P28012	CFI1_MEDSA	Medicago sativa	4	0.8119
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	6	0.8107
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.8103
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	4	0.8069
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	4	0.8068
NAD(P)H-hydrate epimerase	Q8K4Z3	NNRE_MOUSE	Mus musculus	3	0.8033
Chalcone synthase 2	P30074	CHS2_MEDSA	Medicago sativa	5	0.8007
L-aspartate semialdehyde sulfurtransferase	Q57564	Y100_METJA	Methanocaldococcus jannaschii	5	0.8000
Fibroblast growth factor receptor 1	P11362	FGFR1_HUMAN	Homo sapiens	3	0.7994
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7993
Anthocyanidin 3-O-glucosyltransferase UFGT	P51094	UFOG_VITVI	Vitis vinifera	5	0.7957
Serine/threonine-protein kinase 10	O94804	STK10_HUMAN	Homo sapiens	3	0.7957
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.7955
Rifampin ADP-ribosyl transferase	A0QRS5	A0QRS5_MYCS2	Mycolicibacterium smegmatis155)	4	0.7953
Peroxisome proliferator-activated receptor gamma	P37231	PPARG_HUMAN	Homo sapiens	3	0.7924
Rhodopsin kinase GRK1	P28327	GRK1_BOVIN	Bos taurus	3	0.7907
Anthocyanidin 3-O-glucosyltransferase UFGT	P51094	UFOG_VITVI	Vitis vinifera	4	0.7900
Beta-lactamase	Q9L5C8	Q9L5C8_ECOLX	Escherichia coli	3	0.7882
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.7877
Dihydroflavonol 4-reductase	P51110	DFRA_VITVI	Vitis vinifera	7	0.7866
Serine/threonine-protein kinase SKY1	Q03656	SKY1_YEAST	Saccharomyces cerevisiae	3	0.7851
Dihydrofolate reductase type 1 from Tn4003	P13955	DYRA_STAAU	Staphylococcus aureus	4	0.7848
Gag-Pol polyprotein	P12497	POL_HV1N5	Human immunodeficiency virus type 1 group M subtype B	3	0.7816
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	4	0.7814
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7809
Thymidine phosphorylase	Q7CP66	TYPH_SALTY	Salmonella typhimurium	3	0.7795
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	3	0.7792
Protein S100-A13	Q99584	S10AD_HUMAN	Homo sapiens	3	0.7786
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.7783
Serine/threonine-protein kinase 24	Q9Y6E0	STK24_HUMAN	Homo sapiens	3	0.7753
Putative cytochrome P450	Q70AS3	Q70AS3_STRPE	Streptomyces peucetius	4	0.7744
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	4	0.7725
Glucose-1-phosphate thymidylyltransferase	Q9HU22	Q9HU22_PSEAE	Pseudomonas aeruginosa	3	0.7723
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	4	0.7715
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7682
Glutamate receptor 2	P19491	GRIA2_RAT	Rattus norvegicus	3	0.7678
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	4	0.7675
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	5	0.7659
Histidine kinase 4	Q9C5U0	AHK4_ARATH	Arabidopsis thaliana	4	0.7654
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7634
Pheromone-binding protein ASP1	Q9U9J6	Q9U9J6_APIME	Apis mellifera	3	0.7606
Vitamin D3 dihydroxylase	P18326	CPXE_STRGO	Streptomyces griseolus	3	0.7603
GTPase KRas	P01116	RASK_HUMAN	Homo sapiens	3	0.7599
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7597
DNA gyrase subunit B	Q839Z1	GYRB_ENTFA	Enterococcus faecalis	3	0.7596
Cytohesin-2	Q99418	CYH2_HUMAN	Homo sapiens	4	0.7594
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	4	0.7590
Phenylalanine-4-hydroxylase	P00439	PH4H_HUMAN	Homo sapiens	3	0.7587
17beta-hydroxysteroid dehydrogenase	O93874	O93874_COCLU	Cochliobolus lunatus	3	0.7568
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	4	0.7564
Steroid C26-monooxygenase	P9WPP1	CP125_MYCTU	Mycobacterium tuberculosis	3	0.7561
Carbonyl reductase [NADPH] 1	P16152	CBR1_HUMAN	Homo sapiens	3	0.7557
Cyclin-dependent kinase 9	P50750	CDK9_HUMAN	Homo sapiens	3	0.7553
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase	P0AF12	MTNN_ECOLI	Escherichia coli	3	0.7553
Mitogen-activated protein kinase 1	P28482	MK01_HUMAN	Homo sapiens	3	0.7540
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.7521
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7519
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7506
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7500
Interstitial collagenase	P03956	MMP1_HUMAN	Homo sapiens	3	0.7464
Aldehyde dehydrogenase, dimeric NADP-preferring	P30838	AL3A1_HUMAN	Homo sapiens	3	0.7450
Protein mono-ADP-ribosyltransferase PARP10	Q53GL7	PAR10_HUMAN	Homo sapiens	3	0.7445
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7441
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.7431
Cytochrome P450 1A1	P04798	CP1A1_HUMAN	Homo sapiens	3	0.7431
Sulfide-quinone reductase	B7JBP8	SQRD_ACIF2	Acidithiobacillus ferrooxidans)	3	0.7427
Quercetin 2,3-dioxygenase	Q7SIC2	QDOI_ASPJA	Aspergillus japonicus	4	0.7425
Ribonuclease J	H9CZL7	H9CZL7_DEIRD	Deinococcus radiodurans	3	0.7425
Vitamin D3 dihydroxylase	P18326	CPXE_STRGO	Streptomyces griseolus	3	0.7394
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	5	0.7389
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.7374
Cytochrome P450	S6BVH1	S6BVH1_RHOER	Rhodococcus erythropolis	3	0.7364
Gag-Pol polyprotein	P03367	POL_HV1BR	Human immunodeficiency virus type 1 group M subtype B	3	0.7360
UDP-galactopyranose mutase	Q48485	GLF1_KLEPN	Klebsiella pneumoniae	3	0.7354
histidine kinase	O32393	O32393_ARTPT	Arthrospira platensis	3	0.7342
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7314
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	3	0.7311
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.7296
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	4	0.7285
Abscisic acid receptor PYR1	O49686	PYR1_ARATH	Arabidopsis thaliana	3	0.7268
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	4	0.7265
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	3	0.7252
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	4	0.7242
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7241
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7220
Polyribonucleotide nucleotidyltransferase	A7ZS61	PNP_ECO24	Escherichia coli O139:H28	3	0.7220
Alpha-1-acid glycoprotein 2	P19652	A1AG2_HUMAN	Homo sapiens	3	0.7220
Protein mono-ADP-ribosyltransferase PARP3	Q9Y6F1	PARP3_HUMAN	Homo sapiens	3	0.7215
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	4	0.7209
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.7186
Catechol O-methyltransferase	P22734	COMT_RAT	Rattus norvegicus	3	0.7184
Glutamate receptor 2	P19491	GRIA2_RAT	Rattus norvegicus	3	0.7169
CREB-binding protein	Q92793	CBP_HUMAN	Homo sapiens	3	0.7159
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	4	0.7158
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7119
FMN-dependent NAD(P)H:quinone oxidoreductase 1	Q9I5F3	AZOR1_PSEAE	Pseudomonas aeruginosa	2	0.7106
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	4	0.7095
Dihydrofolate reductase	P0A017	DYR_STAAU	Staphylococcus aureus	4	0.7078
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.7065
Cytochrome P450 2C8	P10632	CP2C8_HUMAN	Homo sapiens	3	0.7059
Poly [ADP-ribose] polymerase tankyrase-2	Q9H2K2	TNKS2_HUMAN	Homo sapiens	4	0.7047
L-lactate dehydrogenase A chain	P04642	LDHA_RAT	Rattus norvegicus	3	0.7044
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.7034
cGMP-dependent protein kinase 2	Q13237	KGP2_HUMAN	Homo sapiens	2	0.7027
Mycocyclosin synthase	P9WPP7	CP121_MYCTU	Mycobacterium tuberculosis	3	0.7024
Transitional endoplasmic reticulum ATPase	P55072	TERA_HUMAN	Homo sapiens	3	0.7024
RNA polymerase sigma factor SigA	Q5SKW1	Q5SKW1_THET8	Thermus thermophilus	3	0.7024
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7011

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