Raphvinin 3 - Compound Card

Raphvinin 3

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Raphvinin 3

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[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O)O)O)C)OC)C)C)O[C@H]1C([C@H]([C@@H](C(O1)CO)O[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O)O)O[C@H]1C([C@H]([C@H](C(O1)C)O)O)O
InChI InChI=1S/C58H96O28/c1-22(21-76-51-46(73)42(69)48(33(19-61)81-51)83-53-44(71)40(67)37(64)31(17-59)79-53)9-14-58(75-6)23(2)35-30(86-58)16-29-27-8-7-25-15-26(10-12-56(25,4)28(27)11-13-57(29,35)5)78-55-50(85-52-43(70)39(66)36(63)24(3)77-52)47(74)49(34(20-62)82-55)84-54-45(72)41(68)38(65)32(18-60)80-54/h7,22-24,26-55,59-74H,8-21H2,1-6H3/t22-,23-,24?,26-,27?,28?,29?,30?,31?,32?,33?,34?,35?,36-,37+,38+,39-,40-,41-,42+,43?,44?,45?,46?,47-,48-,49+,50?,51+,52-,53-,54-,55+,56-,57-,58+/m0/s1
InChIKey ZVWWFIMSALFLDS-ICHNHYNMSA-N
Formula C58H96O28
HBA 28
HBD 16
MW 1241.38
Rotatable Bonds 19
TPSA 434.44
LogP -4.53
Number Rings 10
Number Aromatic Rings 0
Heavy Atom Count 86
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 1240.61
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: O1CCCCC1OC2CCC(OC2)OCCCCC(C3)OC4CC(C5C34)C6C(CC5)C7C(=CC6)CC(CC7)OC(C8OC9CCCCO9)OCC(C8)OC1CCCCO1

Level: 5

Mol. Weight: 1241.38 g/mol

Structure

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(C7OC8CCCCO8)OCC(C7)OC9CCCCO9

Level: 4

Mol. Weight: 1241.38 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OCCCCC(C3)OC4CC(C5C34)C6C(CC5)C7C(=CC6)CC(CC7)OC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 1241.38 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OCCCCC(C3)OC4CC(C5C34)C6C(CC5)C7C(=CC6)CC(CC7)OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1241.38 g/mol

Structure

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

Level: 3

Mol. Weight: 1241.38 g/mol

Structure

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1241.38 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OCCCCC(C3)OC4CC(C5C34)C6C(CC5)C7C(=CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1241.38 g/mol

Structure

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(C6OC7CCCCO7)OCC(C6)OC8CCCCO8

Level: 3

Mol. Weight: 1241.38 g/mol

Structure

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

Level: 2

Mol. Weight: 1241.38 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OCCCCC(C3)OC4CC(C5C34)C6C(CC5)C7C(=CC6)CCCC7

Level: 2

Mol. Weight: 1241.38 g/mol

Structure

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

Level: 2

Mol. Weight: 1241.38 g/mol

Structure

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7

Level: 2

Mol. Weight: 1241.38 g/mol

Structure

SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3

Level: 2

Mol. Weight: 1241.38 g/mol

Structure

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

Level: 1

Mol. Weight: 1241.38 g/mol

Structure

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

Level: 1

Mol. Weight: 1241.38 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1241.38 g/mol

Structure

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

Level: 0

Mol. Weight: 1241.38 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1241.38 g/mol

Cytotoxic

Absorption

Caco-2 (logPapp)
-6.74
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
47693764051.46
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
6233011048568.54

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.67
Plasma Protein Binding
36.22
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
Non-Inhibitor

Excretion

Clearance
1.59
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-144965719836.87
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-59191.59
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
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-11312613942269774
Rat (Acute)
4.74
Rat (Chronic Oral)
24264566.25
Fathead Minnow
14279771890641.49
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
1272355357342870.2
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-707302735.98
Log(P)
-82339.59
Log S
-1.84
Log(Vapor Pressure)
-41898032681613.57
Melting Point
-12727990.28
pKa Acid
-305293277468.84
pKa Basic
-2456074933.98
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 4 0.7514
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7400

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