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CAS 122717-54-8 Liangshanin A molecular structure lightbox
CAS RN: 122717-54-8

Liangshanin A

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250331 1mg Out of stock 30 business days Inquiry
Batchno.20260510 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS122717-54-8
  • Purity/Analytical Methods: >99.0%
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122717-54-8 / (1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,15-dione

Standard CAS: 122717-54-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122717-54-8
Multi CAS
No
Molecular Formula
C20H26O4
Molecular Weight
330.400000
Exact Mass
330.183109
SMILES
C[C@@]12C=CC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C
InChI
InChI=1S/C20H26O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h7-8,11-13,15,17,22,24H,1,5-6,9H2,2-4H3
InChIKey
CNTXARLHZHVLRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.95
TPSA
74.6

LogP / Solubility

WLOGP
2.05
MLOGP
1.82
XLogP3
1.9
Consensus LogP
1.92
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

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
9.5

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