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CAS 136807-41-5 6-O-Cinnamoyl Catalpol molecular structure lightbox
CAS RN: 136807-41-5

6-O-Cinnamoyl Catalpol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250324 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS136807-41-5
  • Purity/Analytical Methods: >99.0%
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136807-41-5 / [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-phenylprop-2-enoate

Standard CAS: 136807-41-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136807-41-5
Multi CAS
No
Molecular Formula
C24H28O11
Molecular Weight
492.500000
Exact Mass
492.163162
SMILES
C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C24H28O11/c25-10-14-17(28)18(29)19(30)23(32-14)34-22-16-13(8-9-31-22)20(21-24(16,11-26)35-21)33-15(27)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25-26,28-30H,10-11H2/b7-6+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
InChIKey
BSYHSWKTXMTFNF-NTLZGZQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
5
Molar refractivity
115.89
TPSA
167.67

LogP / Solubility

WLOGP
-1.33
MLOGP
-1.13
XLogP3
-0.6
Consensus LogP
-1.02
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-6.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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