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CAS 131836-10-7 10-Hydroxyneooleuropein molecular structure lightbox
CAS RN: 131836-10-7

10-Hydroxyneooleuropein

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260419 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS131836-10-7
  • Purity/Analytical Methods: >99.0%
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131836-10-7 / 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Standard CAS: 131836-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131836-10-7
Multi CAS
No
Molecular Formula
C32H38O16
Molecular Weight
678.600000
Exact Mass
678.215985
SMILES
C1=CC(=C(C=C1CCOC(=O)C[C@@H]\2C(=CO[C@H](/C2=C/CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OCCC4=CC(=C(C=C4)O)O)O)O
InChI
InChI=1S/C32H38O16/c33-8-5-18-19(13-26(39)44-9-6-16-1-3-21(35)23(37)11-16)20(30(43)45-10-7-17-2-4-22(36)24(38)12-17)15-46-31(18)48-32-29(42)28(41)27(40)25(14-34)47-32/h1-5,11-12,15,19,25,27-29,31-38,40-42H,6-10,13-14H2/b18-5+/t19-,25+,27+,28-,29+,31-,32-/m0/s1
InChIKey
OEWYUGADRFSLPO-DXEULEDZSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
13
H-bond acceptors
16
H-bond donors
9
Molar refractivity
159.95
TPSA
262.36

LogP / Solubility

WLOGP
-0.64
MLOGP
-0.5
XLogP3
-0.5
Consensus LogP
-0.55
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly 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)
-7.31

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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