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CAS 18457-46-0 Taxinine J molecular structure lightbox
CAS RN: 18457-46-0

Taxinine J

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Batchno.20260301 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS18457-46-0
  • Purity/Analytical Methods: >99.0%
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18457-46-0 / (7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) (E)-3-phenylprop-2-enoate

Standard CAS: 18457-46-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18457-46-0
Multi CAS
No
Molecular Formula
C37H46O10
Molecular Weight
650.800000
Exact Mass
650.309098
SMILES
CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C37H46O10/c1-20-28-17-27-18-29(43-22(3)38)21(2)33(36(27,7)8)34(45-24(5)40)35(46-25(6)41)37(28,9)31(44-23(4)39)19-30(20)47-32(42)16-15-26-13-11-10-12-14-26/h10-16,27-31,34-35H,1,17-19H2,2-9H3/b16-15+
InChIKey
MIJTXBNFQDJTPL-FOCLMDBBSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
10
Molar refractivity
172.13
TPSA
131.5

LogP / Solubility

WLOGP
5.69
MLOGP
5.06
XLogP3
4.9
Consensus LogP
5.22
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.65

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
10

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