26-O-beta-D-glucopyranosyl-(22R,25R)-3beta,22,26-trihydroxyfurost-5-ene-3-O-beta-D-glucopyranoside - Compound Card

26-O-beta-D-glucopyranosyl-(22R,25R)-3beta,22,26-trihydroxyfurost-5-ene-3-O-beta-D-glucopyranoside

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26-O-beta-D-glucopyranosyl-(22R,25R)-3beta,22,26-trihydroxyfurost-5-ene-3-O-beta-D-glucopyranoside

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
InChI InChI=1S/C39H64O14/c1-18(17-49-35-33(46)31(44)29(42)26(15-40)51-35)7-12-39(48)19(2)28-25(53-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)50-36-34(47)32(45)30(43)27(16-41)52-36/h5,18-19,21-36,40-48H,6-17H2,1-4H3/t18-,19-,21-,22?,23?,24?,25?,26?,27?,28?,29-,30+,31-,32-,33?,34?,35+,36+,37-,38-,39+/m0/s1
InChIKey OHOKNIJIKKEEJI-LKBVHWFUSA-N
Formula C39H64O14
HBA 14
HBD 9
MW 756.93
Rotatable Bonds 10
TPSA 228.22
LogP 0.32
Number Rings 7
Number Aromatic Rings 0
Heavy Atom Count 53
Formal Charge 0
Fraction CSP3 0.95
Exact Mass 756.43
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)OC7CCCCO7

Level: 2

Mol. Weight: 756.93 g/mol

Structure

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

Level: 1

Mol. Weight: 756.93 g/mol

Structure

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

Level: 1

Mol. Weight: 756.93 g/mol

Structure

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

Level: 0

Mol. Weight: 756.93 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 756.93 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.47
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
5.27
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
1441.15

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.95
Plasma Protein Binding
81.33
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
1.17
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-35.61
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.17
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
7.03
Micronucleos
Safe
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
-2616030.7
Rat (Acute)
3.75
Rat (Chronic Oral)
4.1
Fathead Minnow
3309.81
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
291347.37
Hydration Free Energy
-2.92
Log(D) at pH=7.4
3.47
Log(P)
0.85
Log S
-2.88
Log(Vapor Pressure)
-9479.1
Melting Point
243.83
pKa Acid
-28.82
pKa Basic
7.11
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8441
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7284
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7073
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7025

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