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Trifasciatoside G

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

Canonical Smiles	CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)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)OCC(=C)CC2O)C)O[C@H]([C@@H]([C@H]1OC(=O)C)O)C
InChI	InChI=1S/C47H70O19/c1-19-12-32(53)47(59-16-19)20(2)34-31(66-47)15-28-26-9-8-24-13-25(50)14-33(46(24,7)27(26)10-11-45(28,34)6)63-43-40(38(30(52)18-58-43)64-42-37(56)36(55)29(51)17-57-42)65-44-41(62-23(5)49)39(61-22(4)48)35(54)21(3)60-44/h8,20-21,25-44,50-56H,1,9-18H2,2-7H3/t20-,21-,25+,26+,27-,28-,29+,30-,31-,32?,33+,34-,35-,36-,37+,38-,39+,40+,41+,42-,43-,44-,45-,46-,47-/m0/s1
InChIKey	WXFXYSDQQATLRO-PRWMLONPSA-N
Formula	C₄₇H₇₀O₁₉
HBA	19
HBD	7
MW	939.06
Rotatable Bonds	8
TPSA	268.05
LogP	0.5
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	66
Formal Charge	0
Fraction CSP3	0.87
Exact Mass	938.45
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: 132580509

No compound-protein relationship available.

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

Level: 3

Mol. Weight: 939.06 g/mol

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

Level: 2

Mol. Weight: 939.06 g/mol

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

Level: 2

Mol. Weight: 939.06 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 939.06 g/mol

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

Level: 1

Mol. Weight: 939.06 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 939.06 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 939.06 g/mol

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

Level: 0

Mol. Weight: 939.06 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 939.06 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.93
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 5957.52
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 779336.24

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.53
Plasma Protein Binding: 86.99
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: Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Substrate
OATP1B1: Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 2.48
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -18123.27
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -0.82
Liver Injury II: Safe
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: -1414459970.33
Rat (Acute): 4.46
Rat (Chronic Oral): 5.74
Fathead Minnow: 1785459.3
Respiratory Disease: Safe
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 159083777.99
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -70.56
Log(P): 1.46
Log S: -3.66
Log(Vapor Pressure): -5238385.94
Melting Point: 248.25
pKa Acid: -38086.23
pKa Basic: -282.78

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Nuclear receptor subfamily 5 group A member 2	O00482	NR5A2_HUMAN	Homo sapiens	4	0.7410
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7111

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