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CAS 114343-74-7 Sterebin E molecular structure lightbox
CAS RN: 114343-74-7

Sterebin E

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250421 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS114343-74-7
  • Purity/Analytical Methods: >99.0%
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114343-74-7 / (1R,2S,3S,4R,4aS,8aS)-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol

Sterebin E | 1,2,3-Naphthalenetriol, decahydro-4-[(1E,3E)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,4a,8,8-tetramethyl-, (1R,2S,3S,4R,4aS,8aS)- | (1R,2S,3S,4R,4aS,8aS)-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol

Standard CAS: 114343-74-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114343-74-7
Multi CAS
Yes
Molecular Formula
C20H34O4
Molecular Weight
338.500000
Exact Mass
338.245710
SMILES
C/C(=C\CO)/C=C/[C@@H]1[C@]2(CCCC([C@@H]2[C@H]([C@@H]([C@@]1(C)O)O)O)(C)C)C
InChI
InChI=1S/C20H34O4/c1-13(9-12-21)7-8-14-19(4)11-6-10-18(2,3)16(19)15(22)17(23)20(14,5)24/h7-9,14-17,21-24H,6,10-12H2,1-5H3/b8-7+,13-9+/t14-,15-,16+,17+,19-,20+/m1/s1
InChIKey
RMAJUEUHZWCNQM-UONADXLZSA-N
Synonyms
Sterebin E 1,2,3-Naphthalenetriol, decahydro-4-[(1E,3E)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,4a,8,8-tetramethyl-, (1R,2S,3S,4R,4aS,8aS)- (1R,2S,3S,4R,4aS,8aS)-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol orb1684198 DTXSID501103848

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
95.34
TPSA
80.92

LogP / Solubility

WLOGP
2.42
MLOGP
2.14
XLogP3
3
Consensus LogP
2.52
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5.5

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