Trifasciatoside C - Compound Card

Trifasciatoside C

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Trifasciatoside C

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)CC[C@H](CO2)C)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/C44H70O17/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/h6,18-20,22-41,45-53H,7-17H2,1-5H3/t18-,19+,20+,22-,23-,24+,25+,26-,27+,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44+/m1/s1
InChIKey	IDGCVTONMQMXPU-XIALRTBSSA-N
Formula	C₄₄H₇₀O₁₇
HBA	17
HBD	9
MW	871.03
Rotatable Bonds	7
TPSA	255.91
LogP	-0.18
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	61
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	870.46
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: 132580505

No compound-protein relationship available.

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9

Level: 3

Mol. Weight: 871.03 g/mol

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCCC7)C7OC8CCCCO8

Level: 2

Mol. Weight: 871.03 g/mol

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCC7)CC7OC8CCCCO8

Level: 2

Mol. Weight: 871.03 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 871.03 g/mol

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7

Level: 1

Mol. Weight: 871.03 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 871.03 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 871.03 g/mol

SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6

Level: 0

Mol. Weight: 871.03 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 871.03 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.41
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 740.670
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 97597.42

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.770
Plasma Protein Binding: 80.63
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: 0.800
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 19919415.840
Hydration Free Energy: -2.920
Log(D) at pH=7.4: 1.950
Log(P): 1.66
Log S: -2.8
Log(Vapor Pressure): -655763.75
Melting Point: 213.27
pKa Acid: -4701.4
pKa Basic: -5.82

No predicted protein targets found for this compound.