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3beta-urs-12,20(30)-ene-28-ioic acid

Family: Plantae - Ochnaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Biflavonoid

Canonical Smiles	Oc1ccc(cc1)C(C(c1coc2c(c1=O)ccc(c2)O)C(=O)c1ccc(cc1O)O)c1ccc(cc1)O
InChI	InChI=1S/C30H22O8/c31-18-5-1-16(2-6-18)27(17-3-7-19(32)8-4-17)28(30(37)22-11-9-20(33)13-25(22)35)24-15-38-26-14-21(34)10-12-23(26)29(24)36/h1-15,27-28,31-35H
InChIKey	ZPIXFZZVVJUNDO-UHFFFAOYSA-N
Formula	C₃₀H₂₂O₈
HBA	8
HBD	5
MW	510.5
Rotatable Bonds	6
TPSA	148.43
LogP	5.12
Number Rings	5
Number Aromatic Rings	5
Heavy Atom Count	38
Formal Charge	0
Fraction CSP3	0.07
Exact Mass	510.13
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Cordia myxa	Boraginaceae	Plantae	181185
2	Lophira lanceolata	Ochnaceae	Plantae	670087
3	Ochna kirkii	Ochnaceae	Plantae	2699567

Showing of synonyms

Kalenga TM, Ndoile MM, et al. (2021). Antibacterial and cytotoxic biflavonoids from the root bark of Ochna kirkii. Fitoterapia,2021, 151(), 104857. [View] [PubMed]
Dabole B, Matcheme M, et al. (2021). Antibacterial Effects of Chemical Constituents Isolated from the Roots of Cordia myxa (Boraginaceae) on Salmonella typhi (Enterobacteriaceae). Am. J. Chem. Biochem. Eng. 2021, 5(1), 1-7. [View]
Nkot JL, Ngono Bikobo DS, et al. (2018). Antitubercular evaluation of root extract and isolated phytochemicals from Lophira lanceolata against two resistant strains of Mycobacterium tuberculosis.. Pharmaceutical biology,2018, 56(1), 318-324. [View] [PubMed]

Pubchem: 5488805

Cas: 110383-39-6

Nmrshiftdb2: 60079144

No compound-protein relationship available.

SMILES: c1ccccc1C(=O)C(C(c2ccccc2)c3ccccc3)c(c4=O)coc(c45)cccc5

Level: 3

Mol. Weight: 510.5 g/mol

SMILES: c1ccccc1C(=O)C(Cc2ccccc2)c(c3=O)coc(c34)cccc4

Level: 2

Mol. Weight: 510.5 g/mol

SMILES: c1ccccc1C(c2ccccc2)Cc(c3=O)coc(c34)cccc4

Level: 2

Mol. Weight: 510.5 g/mol

SMILES: c1ccccc1C(=O)CC(c2ccccc2)c3ccccc3

Level: 2

Mol. Weight: 510.5 g/mol

SMILES: c1ccccc1C(=O)Cc(c2=O)coc(c23)cccc3

Level: 1

Mol. Weight: 510.5 g/mol

SMILES: c1ccccc1CCc(c2=O)coc(c23)cccc3

Level: 1

Mol. Weight: 510.5 g/mol

SMILES: c1ccccc1C(=O)CCc2ccccc2

Level: 1

Mol. Weight: 510.5 g/mol

SMILES: c1ccccc1Cc2ccccc2

Level: 1

Mol. Weight: 510.5 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 510.5 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 510.5 g/mol

Antibacterial

Absorption

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

Distribution

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

Metabolism

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

Excretion

Clearance: -
Organic Cation Transporter 2: -
Half-Life of Drug: -

Toxicity

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

General Properties

Boiling Point: -
Hydration Free Energy: -
Log(D) at pH=7.4: -
Log(P): -
Log S: -
Log(Vapor Pressure): -
Melting Point: -
pKa Acid: -
pKa Basic: -

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	0.9707
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.9460
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.9270
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.9255
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.9230
Geranylgeranyl transferase type-2 subunit alpha	Q08602	PGTA_RAT	Rattus norvegicus	3	0.9158
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q4WP27	Q4WP27_ASPFU	Aspergillus fumigatus	3	0.9151
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.9120
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.9048
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	3	0.8961
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.8928
Catalase-peroxidase 2	O59651	KATG2_HALMA	Haloarcula marismortui	3	0.8884
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8850
Lactoperoxidase	A0A452E9Y6	PERL_CAPHI	Capra hircus	3	0.8795
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8782
Toxoflavin degrading enzyme	E3SET7	E3SET7_PAEPO	Paenibacillus polymyxa	3	0.8746
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.8715
tyrosine--tRNA ligase	Q4QFJ7	Q4QFJ7_LEIMA	Leishmania major	4	0.8710
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8663
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8587
Urokinase-type plasminogen activator	P00749	UROK_HUMAN	Homo sapiens	3	0.8565
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	3	0.8540
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.8512
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.8500
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8488
Streptogramin A acetyltransferase	P50870	VATD_ENTFC	Enterococcus faecium	3	0.8475
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8437
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q4WP27	Q4WP27_ASPFU	Aspergillus fumigatus	3	0.8387
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	3	0.8386
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.8361
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8321
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.8270
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.8234
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.8196
Protease	O38896	O38896_9HIV1	Human immunodeficiency virus 1	3	0.8191
Thymidylate synthase	P0A886	TYSY_ECO57	Escherichia coli O157:H7	3	0.8182
Thymidylate synthase	P00469	TYSY_LACCA	Lacticaseibacillus casei	3	0.8174
Dihydrofolate reductase	P22906	DYR_CANAX	Candida albicans	4	0.8156
Rhodopsin kinase GRK1	P28327	GRK1_BOVIN	Bos taurus	3	0.8142
Ras-related protein Ral-B	P11234	RALB_HUMAN	Homo sapiens	3	0.8107
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.8066
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.7985
Prostaglandin reductase 1	Q14914	PTGR1_HUMAN	Homo sapiens	5	0.7964
ALK tyrosine kinase receptor	Q9UM73	ALK_HUMAN	Homo sapiens	4	0.7954
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7925
Lactoperoxidase	P80025	PERL_BOVIN	Bos taurus	3	0.7918
Gag-Pol polyprotein	P12497	POL_HV1N5	Human immunodeficiency virus type 1 group M subtype B	3	0.7895
Botulinum neurotoxin type A	P0DPI0	BXA1_CLOBO	Clostridium botulinum	3	0.7887
Maltose/maltodextrin-binding periplasmic protein	P0AEX9	MALE_ECOLI	Escherichia coli	3	0.7882
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	3	0.7875
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.7850
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	4	0.7845
Flavonoid 3-O-glucosyltransferase	A6XNC6	UGFGT_MEDTR	Medicago truncatula	3	0.7776
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.7770
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	3	0.7765
Proton-gated ion channel	Q7NDN8	GLIC_GLOVI	Gloeobacter violaceus	3	0.7758
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7738
Glucose-1-phosphate thymidylyltransferase	Q9HU22	Q9HU22_PSEAE	Pseudomonas aeruginosa	3	0.7733
Protoporphyrinogen oxidase	P50336	PPOX_HUMAN	Homo sapiens	3	0.7717
Calmodulin	P62157	CALM_BOVIN	Bos taurus	3	0.7710
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.7704
Gag-Pol polyprotein	P03367	POL_HV1BR	Human immunodeficiency virus type 1 group M subtype B	4	0.7689
Glycogen synthase	Q9V2J8	Q9V2J8_PYRAB	Pyrococcus abyssi	3	0.7687
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.7675
Secoisolariciresinol dehydrogenase	Q94KL8	SILD_PODPE	Podophyllum peltatum	4	0.7667
Gag-Pol polyprotein	P05896	POL_SIVM1	Simian immunodeficiency virus	3	0.7635
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.7623
IOMT 3	Q06YR3	Q06YR3_MEDTR	Medicago truncatula	4	0.7595
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7588
Seminal ribonuclease	P00669	RNS_BOVIN	Bos taurus	3	0.7573
Glucose-1-phosphate thymidylyltransferase	Q9HU22	Q9HU22_PSEAE	Pseudomonas aeruginosa	3	0.7565
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7523
Gag-Pol polyprotein	P03367	POL_HV1BR	Human immunodeficiency virus type 1 group M subtype B	3	0.7511
Catechol O-methyltransferase	P22734	COMT_RAT	Rattus norvegicus	3	0.7496
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7494
NADPH-dependent 7-cyano-7-deazaguanine reductase	Q9KTK0	QUEF_VIBCH	Vibrio cholerae serotype O1	3	0.7478
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7466
Polymerase basic protein 2	Q2LG68	Q2LG68_9INFA	Influenza A virus)	4	0.7462
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.7456
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7450
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.7392
Methylmalonyl-CoA decarboxylase	P52045	SCPB_ECOLI	Escherichia coli	3	0.7360
Dihydrofolate reductase	P0ABQ4	DYR_ECOLI	Escherichia coli	3	0.7348
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7338
Protoporphyrinogen oxidase	P50336	PPOX_HUMAN	Homo sapiens	3	0.7319
Vitamin D3 dihydroxylase	P18326	CPXE_STRGO	Streptomyces griseolus	3	0.7316
Carbonic anhydrase 4	P22748	CAH4_HUMAN	Homo sapiens	3	0.7314
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	3	0.7286
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7282
Serine/threonine-protein kinase Nek2	P51955	NEK2_HUMAN	Homo sapiens	4	0.7279
Dihydrofolate reductase	P0ABQ4	DYR_ECOLI	Escherichia coli	3	0.7268
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	4	0.7264
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7261
Multidrug-efflux transporter 1 regulator	P39075	BMRR_BACSU	Bacillus subtilis	4	0.7240
Caspase-6	P55212	CASP6_HUMAN	Homo sapiens	3	0.7236
Proto-oncogene tyrosine-protein kinase Src	P00523	SRC_CHICK	Gallus gallus	3	0.7232
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7232
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	4	0.7227
Gag-Pol polyprotein	P03369	POL_HV1A2	Human immunodeficiency virus type 1 group M subtype B	3	0.7211
3-phosphoinositide-dependent protein kinase 1	O15530	PDPK1_HUMAN	Homo sapiens	3	0.7207
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	4	0.7198
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	4	0.7192
Cytohesin-2	Q99418	CYH2_HUMAN	Homo sapiens	3	0.7181
Metallo-beta-lactamase type 2	P52699	BLAB_SERMA	Serratia marcescens	3	0.7176
Lethal(3)malignant brain tumor-like protein 1	Q9Y468	LMBL1_HUMAN	Homo sapiens	3	0.7157
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7150
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7129
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7127
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.7126
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	3	0.7104
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase	Q6T1W8	FDTA_ANETH	Aneurinibacillus thermoaerophilus	3	0.7096
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7094
Urokinase-type plasminogen activator	P00749	UROK_HUMAN	Homo sapiens	3	0.7083
Kinesin heavy chain	Q41460	Q41460_SOLTU	Solanum tuberosum	3	0.7064
E3 ubiquitin-protein ligase Mdm2	Q00987	MDM2_HUMAN	Homo sapiens	4	0.7056
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7055
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	P48736	PK3CG_HUMAN	Homo sapiens	4	0.7032
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	4	0.7019
Metallo-beta-lactamase L1 type 3	P52700	BLA1_STEMA	Stenotrophomonas maltophilia	3	0.7013
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	3	0.7004

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