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CAS 107316-88-1 demethylzeylasteral molecular structure lightbox
CAS RN: 107316-88-1

demethylzeylasteral

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  • Product code: starshine_CAS107316-88-1
  • Purity/Analytical Methods: >99.0%
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107316-88-1 / (2R,4aS,6aR,6aS,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

SCHEMBL612405 | DB-059618 | B0005-464544

Standard CAS: 107316-88-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107316-88-1
Multi CAS
Yes
Molecular Formula
C29H36O6
Molecular Weight
480.600000
Exact Mass
480.251189
SMILES
C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C=O)O)O)C)C)(C)C(=O)O
InChI
InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1
InChIKey
ZDZSFWLPCFRASW-CPISFEQASA-N
Synonyms
SCHEMBL612405 DB-059618 B0005-464544

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
130.8
TPSA
111.9

LogP / Solubility

WLOGP
5.79
MLOGP
5.13
XLogP3
6.2
Consensus LogP
5.71
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.83
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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