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CAS 116383-31-4 Oleuroside molecular structure lightbox
CAS RN: 116383-31-4

Oleuroside

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  • Product code: starshine_CAS116383-31-4
  • Purity/Analytical Methods: >99.0%
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116383-31-4 / methyl (2S,3R,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate | SCHEMBL29425756 | CHEBI:168518

Standard CAS: 116383-31-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116383-31-4
Multi CAS
Yes
Molecular Formula
C25H32O13
Molecular Weight
540.500000
Exact Mass
540.184291
SMILES
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC(=O)OCCC2=CC(=C(C=C2)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,13-14,18,20-22,24-28,30-32H,1,6-7,9-10H2,2H3/t13-,14+,18-,20-,21+,22-,24+,25+/m1/s1
InChIKey
WWKVQWHAWPZZDB-ASNPJKIBSA-N
Synonyms
methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate SCHEMBL29425756 CHEBI:168518 FO163823

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
10
H-bond acceptors
13
H-bond donors
6
Molar refractivity
126.05
TPSA
201.67

LogP / Solubility

WLOGP
-0.78
MLOGP
-0.64
Consensus LogP
-0.47
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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