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Dodecacetylormocarpin

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

Canonical Smiles	OC[C@H]1OC(Oc2cc3O[C@H](c4ccc(cc4)OC(=O)C)[C@H](C(=O)c3c(c2)OC(=O)C)[C@@H]2[C@H](Oc3c(C2=O)c(OC(=O)C)cc(c3)OC2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)c2ccc(cc2)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C58H58O28/c1-23(60)73-22-42-54(78-28(6)65)55(79-29(7)66)56(80-30(8)67)58(86-42)82-36-18-38(77-27(5)64)44-40(20-36)84-53(32-11-15-34(16-12-32)75-25(3)62)46(49(44)70)45-48(69)43-37(76-26(4)63)17-35(81-57-51(72)50(71)47(68)41(21-59)85-57)19-39(43)83-52(45)31-9-13-33(14-10-31)74-24(2)61/h9-20,41-42,45-47,50-59,68,71-72H,21-22H2,1-8H3/t41-,42-,45+,46+,47-,50+,51-,52-,53-,54-,55+,56-,57?,58?/m1/s1
InChIKey	GIKBDCAZNWERSV-PNLQBJFWSA-N
Formula	C₅₈H₅₈O₂₈
HBA	28
HBD	4
MW	1203.07
Rotatable Bonds	17
TPSA	380.84
LogP	2.59
Number Rings	8
Number Aromatic Rings	4
Heavy Atom Count	86
Formal Charge	0
Fraction CSP3	0.41
Exact Mass	1202.31
Number of Lipinski Rule Violations	2

#	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: 1203.07 g/mol

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

Level: 4

Mol. Weight: 1203.07 g/mol

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

Level: 4

Mol. Weight: 1203.07 g/mol

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

Level: 3

Mol. Weight: 1203.07 g/mol

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

Level: 3

Mol. Weight: 1203.07 g/mol

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

Level: 3

Mol. Weight: 1203.07 g/mol

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

Level: 3

Mol. Weight: 1203.07 g/mol

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

Level: 2

Mol. Weight: 1203.07 g/mol

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

Level: 2

Mol. Weight: 1203.07 g/mol

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

Level: 2

Mol. Weight: 1203.07 g/mol

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

Level: 1

Mol. Weight: 1203.07 g/mol

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

Level: 1

Mol. Weight: 1203.07 g/mol

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

Level: 1

Mol. Weight: 1203.07 g/mol

SMILES: c1cccc(c12)OCCC2=O

Level: 0

Mol. Weight: 1203.07 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1203.07 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1203.07 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.77
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1160524524.13
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 151666928658.02

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.43
Plasma Protein Binding: 70.04
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: 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: Inhibitor

Excretion

Clearance: 3.68
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -3527429604.88
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1440.69
Liver Injury II: Toxic
hERG Blockers: Toxic
Daphnia Maga: 4.05
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
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: -275268172215916.0
Rat (Acute): 3.67
Rat (Chronic Oral): 590428.82
Fathead Minnow: 347467259865.2
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Toxic

General Properties

Boiling Point: 30960037895313.77
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -17210673.4
Log(P): -2001.15
Log S: -6.63
Log(Vapor Pressure): -1019498604553.34
Melting Point: -306431.65
pKa Acid: -7428656308.37
pKa Basic: -59763271.5

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8082
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8082

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