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CAS 141360-88-5 Polyporusterone A molecular structure lightbox
CAS RN: 141360-88-5

Polyporusterone A

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  • Product code: starshine_CAS141360-88-5
  • Purity/Analytical Methods: >99.0%
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141360-88-5 / (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Standard CAS: 141360-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141360-88-5
Multi CAS
No
Molecular Formula
C28H46O6
Molecular Weight
478.700000
Exact Mass
478.329439
SMILES
C[C@@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)C
InChI
InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3/t16-,17-,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1
InChIKey
KQBCIGPPRFLKLS-UMQUCXETSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
5
Molar refractivity
129.69
TPSA
118.22

LogP / Solubility

WLOGP
2.99
MLOGP
2.66
XLogP3
2.3
Consensus LogP
2.65
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble

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)
-3.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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