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CAS 1246012-27-0 4′-O-trans-p-Coumaroylmussaeside molecular structure lightbox
CAS RN: 1246012-27-0

4′-O-trans-p-Coumaroylmussaeside

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260117 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1246012-27-0
  • Purity/Analytical Methods: >99.0%
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1246012-27-0 / methyl (1S,4aS,7S,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Standard CAS: 1246012-27-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246012-27-0
Multi CAS
No
Molecular Formula
C26H32O12
Molecular Weight
536.500000
Exact Mass
536.189376
SMILES
C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O
InChI
InChI=1S/C26H32O12/c1-26(33)10-9-15-16(23(32)34-2)12-35-24(19(15)26)38-25-21(31)20(30)22(17(11-27)36-25)37-18(29)8-5-13-3-6-14(28)7-4-13/h3-8,12,15,17,19-22,24-25,27-28,30-31,33H,9-11H2,1-2H3/b8-5+/t15-,17-,19-,20-,21-,22-,24+,25+,26+/m1/s1
InChIKey
FGEXYXJRRAKWIL-KPFFXFJGSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
5
Molar refractivity
127.68
TPSA
181.44

LogP / Solubility

WLOGP
-0.04
MLOGP
0.01
XLogP3
0.1
Consensus LogP
0.02
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-6.02

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
9

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