Trifasciatoside B - Compound Card

Trifasciatoside B

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Trifasciatoside B

Family: Plantae - Dracaenaceae
Kingdom: Plantae
Class: Steroid
- Subclass: Saponin

Canonical Smiles	OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)CCC(=C)CO2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	InChI=1S/C44H68O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)58-41-38(60-40-36(53)34(51)31(48)20(3)56-40)37(33(50)28(15-45)57-41)59-39-35(52)32(49)26(47)17-54-39/h6,19-20,22-41,45-53H,1,7-17H2,2-5H3/t19-,20-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey	VPEXBSKVQDTNIR-WSHPGYQDSA-N
Formula	C₄₄H₆₈O₁₇
HBA	17
HBD	9
MW	869.01
Rotatable Bonds	7
TPSA	255.91
LogP	-0.26
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	61
Formal Charge	0
Fraction CSP3	0.91
Exact Mass	868.45
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Sansevieria trifasciata	Dracaenaceae	Plantae	39534

Showing of synonyms

Teponno RB, Tanaka C, et al. (2016). Trifasciatosides A-J, Steroidal Saponins from Sansevieria trifasciata.. Chemical & pharmaceutical bulletin,2016, 64(9), 1347-1355. [View] [PubMed]

Pubchem: 132580504

No compound-protein relationship available.

SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9

Level: 3

Mol. Weight: 869.01 g/mol

SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCCC7)C7OC8CCCCO8

Level: 2

Mol. Weight: 869.01 g/mol

SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCC7)CC7OC8CCCCO8

Level: 2

Mol. Weight: 869.01 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 869.01 g/mol

SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7

Level: 1

Mol. Weight: 869.01 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 869.01 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 869.01 g/mol

SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6

Level: 0

Mol. Weight: 869.01 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 869.01 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.4
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 740.680
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 97597.44

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.790
Plasma Protein Binding: 80.38
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: 1.110
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 19919361.640
Hydration Free Energy: -2.920
Log(D) at pH=7.4: 1.530
Log(P): 1.54
Log S: -2.78
Log(Vapor Pressure): -655758.12
Melting Point: 212.86
pKa Acid: -4700.57
pKa Basic: -5.54

No predicted protein targets found for this compound.