Desrhamnosylerbascosaponin - Compound Card

Desrhamnosylerbascosaponin

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Desrhamnosylerbascosaponin

Family: Plantae - Scrophulariaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Saikosaponin

Canonical Smiles	OC[C@H]1O[C@@H](OC2C(OC(C(C2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3C=C[C@]34[C@@]2(C)CC[C@@]2(C4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C48H78O17/c1-23-30(52)37(64-39-35(57)33(55)31(53)24(19-49)61-39)38(65-40-36(58)34(56)32(54)25(20-50)62-40)41(60-23)63-29-10-11-43(4)26(44(29,5)21-51)8-12-45(6)27(43)9-13-48-28-18-42(2,3)14-16-47(28,22-59-48)17-15-46(45,48)7/h9,13,23-41,49-58H,8,10-12,14-22H2,1-7H3/t23?,24-,25-,26?,27?,28?,29+,30?,31-,32-,33+,34+,35-,36-,37?,38?,39+,40+,41?,43+,44+,45-,46+,47-,48+/m1/s1
InChIKey	GIJQICBKLQJFPY-PDAKGMFHSA-N
Formula	C₄₈H₇₈O₁₇
HBA	17
HBD	10
MW	927.13
Rotatable Bonds	9
TPSA	266.91
LogP	0.63
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	65
Formal Charge	0
Fraction CSP3	0.96
Exact Mass	926.52
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Verbascum phlomoides	Scrophulariaceae	Plantae	90365

Showing of synonyms

Miyase T, Horikoshi C, et al. (1997). Saikosaponin analogues from Verbascum spp. The structures of mulleinsaponins I-VII. Chemical & pharmaceutical bulletin,1997, 45(12), 2029-33. [View] [PubMed]

No compound-protein relationship available.

SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9

Level: 3

Mol. Weight: 927.13 g/mol

SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 2

Mol. Weight: 927.13 g/mol

SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8

Level: 2

Mol. Weight: 927.13 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 927.13 g/mol

SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 1

Mol. Weight: 927.13 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 927.13 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 927.13 g/mol

SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CCCC6

Level: 0

Mol. Weight: 927.13 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 927.13 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.53
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 2940.480
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 385127.36

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.860
Plasma Protein Binding: 78.87
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: 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: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 0.420
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 78612694.610
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -26.830
Log(P): 2.27
Log S: -2.81
Log(Vapor Pressure): -2588526.77
Melting Point: 217.37
pKa Acid: -18777.87
pKa Basic: -122.77

No predicted protein targets found for this compound.