3-O-[beta-D-glucopyranosyl-quinovic acid-28-O-[beta-D-glucopyranosyl] ester - Compound Card

3-O-[beta-D-glucopyranosyl-quinovic acid-28-O-[beta-D-glucopyranosyl] ester

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3-O-[beta-D-glucopyranosyl-quinovic acid-28-O-[beta-D-glucopyranosyl] ester

Family: Plantae - Zygophyllaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Quinovic Acid Glycoside

Canonical Smiles	OCC1OC(O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)OC2OC(CO)C(C(C2O)O)O)C(=O)O)C)C)C(C(C1O)O)O
InChI	InChI=1S/C42H66O15/c1-19-9-14-41(37(53)57-35-33(50)31(48)29(46)23(18-44)55-35)15-16-42(36(51)52)21(27(41)20(19)2)7-8-25-39(5)12-11-26(38(3,4)24(39)10-13-40(25,42)6)56-34-32(49)30(47)28(45)22(17-43)54-34/h7,19-20,22-35,43-50H,8-18H2,1-6H3,(H,51,52)/t19-,20+,22?,23?,24+,25-,26+,27+,28?,29?,30?,31?,32?,33?,34?,35?,39+,40-,41+,42-/m1/s1
InChIKey	LDCLXZSKVDYDBF-LBCXZPAPSA-N
Formula	C₄₂H₆₆O₁₅
HBA	14
HBD	9
MW	810.98
Rotatable Bonds	7
TPSA	253.13
LogP	1.24
Number Rings	7
Number Aromatic Rings	0
Heavy Atom Count	57
Formal Charge	0
Fraction CSP3	0.9
Exact Mass	810.44
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Zygophyllum dumosum	Zygophyllaceae	Plantae	66651
2	Zygophyllum gaetulum	Zygophyllaceae	Plantae	512638

Showing of synonyms

Safir O, Fkih-Tetouani S, et al. (1998). Saponins from Zygophyllum gaetulum. J Nat Prod,1998,61(1),130-4. [View] [PubMed]
Pöllmann K, Gagel S, et al. (1997). Triterpenoid Saponins from the roots of zygophyllum Species. Phytochemistry,1997,44(3),485-9. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 810.98 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 810.98 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 810.98 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 810.98 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 810.98 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.95
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 35.72
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 5491.24

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.04
Plasma Protein Binding: 83.56
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: 3.3
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 1117691.88
Hydration Free Energy: -2.92
Log(D) at pH=7.4: 2.12
Log(P): 1.7
Log S: -3.02
Log(Vapor Pressure): -36688.9
Melting Point: 279.56
pKa Acid: -216.98
pKa Basic: 6.41

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.8425