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Tetramethylormocarpin

Family: Plantae - Leguminosae/Fabaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Biflavanone

Canonical Smiles	OC[C@H]1OC(Oc2cc(C)c3c(c2)O[C@@H]([C@H](C3=O)[C@@H]2[C@H](Oc3c(C2=O)c(C)cc(c3)OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)C)c2ccc(cc2)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C46H50O16/c1-19-5-9-23(10-6-19)43-33(37(51)31-21(3)13-25(15-27(31)59-43)57-45-41(55)39(53)35(49)29(17-47)61-45)34-38(52)32-22(4)14-26(58-46-42(56)40(54)36(50)30(18-48)62-46)16-28(32)60-44(34)24-11-7-20(2)8-12-24/h5-16,29-30,33-36,39-50,53-56H,17-18H2,1-4H3/t29-,30-,33+,34+,35-,36-,39+,40+,41-,42-,43-,44-,45?,46?/m1/s1
InChIKey	ABHRNMAHVVTECC-IAOYKVNPSA-N
Formula	C₄₆H₅₀O₁₆
HBA	16
HBD	8
MW	858.89
Rotatable Bonds	9
TPSA	251.36
LogP	1.84
Number Rings	8
Number Aromatic Rings	4
Heavy Atom Count	62
Formal Charge	0
Fraction CSP3	0.43
Exact Mass	858.31
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Ormocarpum kirkii	Leguminosae/Fabaceae	Plantae	77284

Showing of synonyms

Nyandat E, Hassanali A, et al. (1990). The 7,7''-β-diglucoside of (2S,3R)-chamaejasmin from Ormocarpum kirkii.. Phytochemistry,1990,29(7),2361-2364. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1Oc(cc2)cc(c23)OC(c4ccccc4)C(C3=O)C(C5=O)C(c6ccccc6)Oc(c57)cc(cc7)OC8CCCCO8

Level: 5

Mol. Weight: 858.89 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)OC(c4ccccc4)C(C3=O)C(C5=O)COc(c56)cc(cc6)OC7CCCCO7

Level: 4

Mol. Weight: 858.89 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)OC(c4ccccc4)C(C3=O)C(C5=O)C(c6ccccc6)Oc(c57)cccc7

Level: 4

Mol. Weight: 858.89 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)OCC(C3=O)C(C4=O)COc(c45)cc(cc5)OC6CCCCO6

Level: 3

Mol. Weight: 858.89 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)OCC(C3=O)C(C4=O)C(c5ccccc5)Oc(c46)cccc6

Level: 3

Mol. Weight: 858.89 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)OC(c4ccccc4)C(C3=O)C(C5=O)COc(c56)cccc6

Level: 3

Mol. Weight: 858.89 g/mol

SMILES: c1cccc(c12)OC(c3ccccc3)C(C2=O)C(C4=O)C(c5ccccc5)Oc(c46)cccc6

Level: 3

Mol. Weight: 858.89 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)OCC(C3=O)C(C4=O)COc(c45)cccc5

Level: 2

Mol. Weight: 858.89 g/mol

SMILES: c1cccc(c12)OC(c3ccccc3)C(C2=O)C(C4=O)COc(c45)cccc5

Level: 2

Mol. Weight: 858.89 g/mol

SMILES: c1ccccc1C(CC2=O)Oc(c23)cc(cc3)OC4CCCCO4

Level: 2

Mol. Weight: 858.89 g/mol

SMILES: c1cccc(c12)OCC(C2=O)C(C3=O)COc(c34)cccc4

Level: 1

Mol. Weight: 858.89 g/mol

SMILES: O=C1CCOc(c12)cc(cc2)OC3CCCCO3

Level: 1

Mol. Weight: 858.89 g/mol

SMILES: c1cccc(c12)OC(CC2=O)c3ccccc3

Level: 1

Mol. Weight: 858.89 g/mol

SMILES: c1cccc(c12)OCCC2=O

Level: 0

Mol. Weight: 858.89 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 858.89 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 858.89 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.25
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1000.06
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 131447.13

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.04
Plasma Protein Binding: 89.06
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: Substrate
OATP1B1: Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 0.86
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -3055.63
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.35
Liver Injury II: Toxic
hERG Blockers: Toxic
Daphnia Maga: 3.99
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Toxic
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Toxic
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -238569673.1
Rat (Acute): 3.23
Rat (Chronic Oral): 5.48
Fathead Minnow: 301152.69
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 26827102.26
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -0.32
Log(P): 2.68
Log S: -6.15
Log(Vapor Pressure): -883298.3
Melting Point: 303.94
pKa Acid: -6364.79
pKa Basic: -29.07

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8906
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8906
Phenylalanine-4-hydroxylase	P00439	PH4H_HUMAN	Homo sapiens	3	0.8608
Phenylalanine-4-hydroxylase	P00439	PH4H_HUMAN	Homo sapiens	3	0.8608
Flavin-dependent monooxygenase	Q93L51	TETX_BACT4	Bacteroides thetaiotaomicron	3	0.8460
Flavin-dependent monooxygenase	Q93L51	TETX_BACT4	Bacteroides thetaiotaomicron	3	0.8460
Geranylgeranyl transferase type-2 subunit alpha	Q08602	PGTA_RAT	Rattus norvegicus	3	0.8009
Geranylgeranyl transferase type-2 subunit alpha	Q08602	PGTA_RAT	Rattus norvegicus	3	0.8009
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7921
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7921
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7835
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7835
Beta-galactosidase	P00722	BGAL_ECOLI	Escherichia coli	4	0.7557
Beta-galactosidase	P00722	BGAL_ECOLI	Escherichia coli	4	0.7557
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7532
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7532
Beta-glucuronidase	P05804	BGLR_ECOLI	Escherichia coli	3	0.7444
Beta-glucuronidase	P05804	BGLR_ECOLI	Escherichia coli	3	0.7444
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	3	0.7427
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	3	0.7427
Methionine aminopeptidase	P0AE18	MAP1_ECOLI	Escherichia coli	3	0.7290
Methionine aminopeptidase	P0AE18	MAP1_ECOLI	Escherichia coli	3	0.7290
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.7230
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7230
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.7230
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7230
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7170
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7170
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7148
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7148
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7067
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7067
Putative b-glycan phosphorylase	Q21MB1	Q21MB1_SACD2	Saccharophagus degradans	4	0.7048
Putative b-glycan phosphorylase	Q21MB1	Q21MB1_SACD2	Saccharophagus degradans	4	0.7048
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.7002
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.7002

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