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CAS 138772-01-7 Eugenol rutinoside molecular structure lightbox
CAS RN: 138772-01-7

Eugenol rutinoside

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Batchno.20250905 10mg Out of stock Inquiry
Batchno.20260522 5mg Out of stock Inquiry
  • Product code: starshine_CAS138772-01-7
  • Purity/Analytical Methods: >99.0%
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138772-01-7 / (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol

Standard CAS: 138772-01-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138772-01-7
Multi CAS
No
Molecular Formula
C22H32O11
Molecular Weight
472.500000
Exact Mass
472.194462
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)CC=C)OC)O)O)O)O)O)O
InChI
InChI=1S/C22H32O11/c1-4-5-11-6-7-12(13(8-11)29-3)32-22-20(28)18(26)16(24)14(33-22)9-30-21-19(27)17(25)15(23)10(2)31-21/h4,6-8,10,14-28H,1,5,9H2,2-3H3/t10-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1
InChIKey
KNUPPNGCEAQRSV-XCPHWCDESA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
6
Molar refractivity
112.51
TPSA
167.53

LogP / Solubility

WLOGP
-1.55
MLOGP
-1.33
XLogP3
-0.8
Consensus LogP
-1.23
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately 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)
-6.7

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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