Trifasciatoside N - Compound Card

Trifasciatoside N

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Trifasciatoside N

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

Canonical Smiles	CC(=O)O[C@@H]1C(O)[C@H](O[C@@H]2[C@@H](OC[C@@H](C2O[C@@H]2OC[C@H](C([C@@H]2O)O)O)O)O[C@@H]2C[C@H](O)CC3=CCC4C([C@@]23C)CC[C@]2(C4CC3C2[C@H](C)[C@@]2(O3)OCC(=C)C(C2O)O)C)OC([C@@H]1O)C
InChI	InChI=1S/C45H68O19/c1-17-14-58-45(39(55)31(17)50)18(2)30-28(64-45)13-25-23-8-7-21-11-22(47)12-29(44(21,6)24(23)9-10-43(25,30)5)61-42-38(63-41-35(54)37(60-20(4)46)32(51)19(3)59-41)36(27(49)16-57-42)62-40-34(53)33(52)26(48)15-56-40/h7,18-19,22-42,47-55H,1,8-16H2,2-6H3/t18-,19?,22+,23?,24?,25?,26+,27-,28?,29+,30?,31?,32-,33?,34-,35?,36?,37-,38-,39?,40-,41-,42-,43-,44-,45-/m0/s1
InChIKey	MPJKDLHFDHUUMV-WOSXVCKWSA-N
Formula	C₄₅H₆₈O₁₉
HBA	19
HBD	9
MW	913.02
Rotatable Bonds	7
TPSA	282.21
LogP	-1.1
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	64
Formal Charge	0
Fraction CSP3	0.89
Exact Mass	912.44
Number of Lipinski Rule Violations	3

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

Showing of synonyms

Tchegnitegni BT, Teponno RB, et al. (2017). A dihydrochalcone derivative and further steroidal saponins from Sansevieria trifasciata Prain.. Zeitschrift fur Naturforschung. C, Journal of biosciences,2017, 72(11-12), 477-482. [View] [PubMed]

No compound-protein relationship available.

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

Level: 3

Mol. Weight: 913.02 g/mol

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

Level: 2

Mol. Weight: 913.02 g/mol

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

Level: 2

Mol. Weight: 913.02 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 913.02 g/mol

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

Level: 1

Mol. Weight: 913.02 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 913.02 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 913.02 g/mol

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

Level: 0

Mol. Weight: 913.02 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 913.02 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.32
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 2490.97
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 326321.21

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.7
Plasma Protein Binding: 65.56
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: Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 2.4
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 66608970.42
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -21.31
Log(P): 0.28
Log S: -2.85
Log(Vapor Pressure): -2193249.72
Melting Point: 269.97
pKa Acid: -15900.33
pKa Basic: -104.32

No predicted protein targets found for this compound.