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CAS 104700-97-2 Ganodermenonol molecular structure lightbox
CAS RN: 104700-97-2

Ganodermenonol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260301 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS104700-97-2
  • Purity/Analytical Methods: >99.0%
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104700-97-2 / (5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 104700-97-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104700-97-2
Multi CAS
Yes
Molecular Formula
C30H46O2
Molecular Weight
438.700000
Exact Mass
438.349781
SMILES
C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,28-,29-,30+/m1/s1
InChIKey
QWFPQDGDUOGOJF-SPFFTVLFSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.77
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
133.2
TPSA
37.3

LogP / Solubility

WLOGP
7.44
MLOGP
6.57
XLogP3
7.1
Consensus LogP
7.04
Log S (ESOL)
-6.91
Class (ESOL)
Insoluble
Log S (Ali)
-8.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.28
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)
-0.12

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
6

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