Raphvinin 1 - Compound Card

Raphvinin 1

Select a section from the left sidebar

Raphvinin 1

Structure
Zoomed Structure
  • Family: Plantae - Arecaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Steroidal Saponin
Canonical Smiles C1[C@@H](CC2=CCC3C([C@]2(C1)C)CC[C@]1(C3CC2C1[C@@H]([C@](O2)(CC[C@@H](CO[C@H]1C([C@H]([C@H](C(O1)CO)O)O)O)C)O)C)C)O[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O[C@H]1C([C@H]([C@H](C(O1)C)O)O)O
InChI InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19-,20-,21?,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 KNZSXKKCTOYLSV-RIKCTJNPSA-N
Formula C45H74O18
HBA 18
HBD 11
MW 903.07
Rotatable Bonds 12
TPSA 287.14
LogP -0.83
Number Rings 8
Number Aromatic Rings 0
Heavy Atom Count 63
Formal Charge 0
Fraction CSP3 0.96
Exact Mass 902.49
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Raphia vinifera Arecaceae Plantae 1966430

Showing of synonyms

  • Chi GF, Sop RVT, et al. (2020). Steroidal saponins from Raphia vinifera and their cytotoxic activity. Steroids,2020, 163, 108724. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 903.07 g/mol

Structure

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 903.07 g/mol

Structure

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 903.07 g/mol

Structure

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6

Level: 1

Mol. Weight: 903.07 g/mol

Structure

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 903.07 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 903.07 g/mol

Structure

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5

Level: 0

Mol. Weight: 903.07 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 903.07 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.64
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
1315.6
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
172752.51

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.79
Plasma Protein Binding
70.15
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
0.96
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Toxic
Bioconcentration Factor
-4013.37
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.2
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.31
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-313537470.89
Rat (Acute)
3.97
Rat (Chronic Oral)
4.47
Fathead Minnow
395782.77
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
35260631.74
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-5.12
Log(P)
0.33
Log S
-2.35
Log(Vapor Pressure)
-1160965.85
Melting Point
237.67
pKa Acid
-8374.24
pKa Basic
-39.84
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7643
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7330
4-alpha-glucanotransferase O87172 MALQ_THETH Thermus thermophilus 3 0.7053

Download SDF