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CAS 466663-11-6 3-O-(2’E,4’E-Decadienoyl)ingenol molecular structure lightbox
CAS RN: 466663-11-6

3-O-(2’E,4’E-Decadienoyl)ingenol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260425 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS466663-11-6
  • Purity/Analytical Methods: >99.0%
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466663-11-6 / [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate

Standard CAS: 466663-11-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
466663-11-6
Multi CAS
Yes
Molecular Formula
C30H42O6
Molecular Weight
498.600000
Exact Mass
498.298139
InChI
InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25-,27+,29+,30+/m1/s1
InChIKey
XMXZQPNIMGCMHC-RIEFUZAHSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.67
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
137.66
TPSA
104.06

LogP / Solubility

WLOGP
4.06
MLOGP
3.61
XLogP3
4.3
Consensus LogP
3.99
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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