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CAS 201605-27-8 10-O-trans-p-methoxycinnamoyl-catalpol molecular structure lightbox
CAS RN: 201605-27-8

10-O-trans-p-methoxycinnamoyl-catalpol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250323 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS201605-27-8
  • Purity/Analytical Methods: >99.0%
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201605-27-8 / [(1S,2S,4S,5S,6R,10S)-5-hydroxy-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-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate

Standard CAS: 201605-27-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201605-27-8
Multi CAS
No
Molecular Formula
C25H30O12
Molecular Weight
522.500000
Exact Mass
522.173726
SMILES
COC1=CC=C(C=C1)/C=C/C(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)O
InChI
InChI=1S/C25H30O12/c1-32-13-5-2-12(3-6-13)4-7-16(27)34-11-25-17-14(18(28)22(25)37-25)8-9-33-23(17)36-24-21(31)20(30)19(29)15(10-26)35-24/h2-9,14-15,17-24,26,28-31H,10-11H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20+,21-,22+,23+,24+,25-/m1/s1
InChIKey
JRFQPVXQDUFGRY-BSOHKWAOSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
5
Molar refractivity
122.44
TPSA
176.9

LogP / Solubility

WLOGP
-1.32
MLOGP
-1.12
XLogP3
-0.6
Consensus LogP
-1.01
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-6.84

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
10

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