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CAS 18069-14-2 POLYPODINE B molecular structure lightbox
CAS RN: 18069-14-2

POLYPODINE B

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  • Product code: starshine_CAS18069-14-2
  • Purity/Analytical Methods: >99.0%
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18069-14-2 / (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

Standard CAS: 18069-14-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18069-14-2
Multi CAS
No
Molecular Formula
C27H44O8
Molecular Weight
496.600000
Exact Mass
496.303618
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
InChI
InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1
InChIKey
GMFLGNRCCFYOKL-ACCCYTKYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
7
Molar refractivity
128.06
TPSA
158.68

LogP / Solubility

WLOGP
0.97
MLOGP
0.89
XLogP3
-0.3
Consensus LogP
0.52
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-5.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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