Trifasciatoside K - Compound Card

Trifasciatoside K

Select a section from the left sidebar

Trifasciatoside K

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

Canonical Smiles	CC(=O)OC1[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)CC2O)C)OC([C@@H]([C@@H]1O)O)C
InChI	InChI=1S/C45H68O18/c1-18-11-30(50)45(57-15-18)19(2)32-29(63-45)14-26-24-8-7-22-12-23(47)13-31(44(22,6)25(24)9-10-43(26,32)5)60-41-39(62-42-38(59-21(4)46)35(53)33(51)20(3)58-42)37(28(49)17-56-41)61-40-36(54)34(52)27(48)16-55-40/h7,19-20,23-42,47-54H,1,8-17H2,2-6H3/t19-,20?,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	NNMSATBCWFFUJX-VSUNHHQQSA-N
Formula	C₄₅H₆₈O₁₈
HBA	18
HBD	8
MW	897.02
Rotatable Bonds	7
TPSA	261.98
LogP	-0.08
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	63
Formal Charge	0
Fraction CSP3	0.89
Exact Mass	896.44
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: 897.02 g/mol

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

Level: 2

Mol. Weight: 897.02 g/mol

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

Level: 2

Mol. Weight: 897.02 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 897.02 g/mol

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

Level: 1

Mol. Weight: 897.02 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 897.02 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 897.02 g/mol

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

Level: 0

Mol. Weight: 897.02 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 897.02 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.17
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 1613.68
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 211652.05

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.65
Plasma Protein Binding: 69.6
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: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 2.54
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 43201636.89
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -8.1
Log(P): 1.28
Log S: -3.22
Log(Vapor Pressure): -1422460.98
Melting Point: 251.48
pKa Acid: -10286.7
pKa Basic: -60.33

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	2	0.7211