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CAS 117254-98-5 “8α-Hydroxylabda-13(16),14-dien-19-yl p-hydroxycinnaMate” molecular structure lightbox
CAS RN: 117254-98-5

“8α-Hydroxylabda-13(16),14-dien-19-yl p-hydroxycinnaMate”

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Batchno.20251013 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS117254-98-5
  • Purity/Analytical Methods: >99.0%
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117254-98-5 / [(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

8alpha-Hydroxylabda-13(16),14-dien-19-yl p-hydroxycinnamate | 2-Propenoic acid, 3-(4-hydroxyphenyl)-, [(1S,4aS,5R,6R,8aR)-decahydro-6-hydroxy-1,4a,6-trimethyl-5-(3-methylene-4-penten-1-yl)-1-naphthalenyl]methyl ester, (2E)- | orb1683286

Standard CAS: 117254-98-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117254-98-5
Multi CAS
Yes
Molecular Formula
C29H40O4
Molecular Weight
452.600000
Exact Mass
452.292660
SMILES
C[C@@]1(CCC[C@]2([C@H]1CC[C@@]([C@@H]2CCC(=C)C=C)(C)O)C)COC(=O)/C=C/C3=CC=C(C=C3)O
InChI
InChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11+/t24-,25+,27+,28-,29+/m0/s1
InChIKey
LXORINFASUBZBQ-JXZRNQGZSA-N
Synonyms
8alpha-Hydroxylabda-13(16),14-dien-19-yl p-hydroxycinnamate 2-Propenoic acid, 3-(4-hydroxyphenyl)-, [(1S,4aS,5R,6R,8aR)-decahydro-6-hydroxy-1,4a,6-trimethyl-5-(3-methylene-4-penten-1-yl)-1-naphthalenyl]methyl ester, (2E)- orb1683286 CHEMBL1689215 C29H40O4

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
133.57
TPSA
66.76

LogP / Solubility

WLOGP
6.44
MLOGP
5.7
XLogP3
7.4
Consensus LogP
6.51
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.91
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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