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CAS 149998-51-6 O-Acetylschisantherin L molecular structure lightbox
CAS RN: 149998-51-6

O-Acetylschisantherin L

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251009 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS149998-51-6
  • Purity/Analytical Methods: >99.0%
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149998-51-6 / [(11R,12S,13R,14R)-14-acetyloxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate

Standard CAS: 149998-51-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149998-51-6
Multi CAS
No
Molecular Formula
C29H32O10
Molecular Weight
540.600000
Exact Mass
540.199547
SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)OC(=O)C)C)C
InChI
InChI=1S/C29H32O10/c1-8-13(2)29(31)39-24-15(4)14(3)23(38-16(5)30)17-9-19-25(36-11-34-19)27(32-6)21(17)22-18(24)10-20-26(28(22)33-7)37-12-35-20/h8-10,14-15,23-24H,11-12H2,1-7H3/b13-8-/t14-,15+,23-,24-/m1/s1
InChIKey
FQQZCBOAWFUZLZ-DZFBDCSOSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
10
Molar refractivity
138.33
TPSA
107.98

LogP / Solubility

WLOGP
5.27
MLOGP
4.68
XLogP3
5.1
Consensus LogP
5.02
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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