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CAS 142741-25-1 Orthosiphol A molecular structure lightbox
CAS RN: 142741-25-1

Orthosiphol A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251012 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS142741-25-1
  • Purity/Analytical Methods: >99.0%
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142741-25-1 / [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate

Standard CAS: 142741-25-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142741-25-1
Multi CAS
No
Molecular Formula
C38H44O11
Molecular Weight
676.700000
Exact Mass
676.288362
SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5)C
InChI
InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(41)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1
InChIKey
HIBFBUSEUDRQMX-OFUWLHILSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
2
Molar refractivity
174.77
TPSA
162.73

LogP / Solubility

WLOGP
4.24
MLOGP
3.79
XLogP3
5.3
Consensus LogP
4.44
Log S (ESOL)
-6.43
Class (ESOL)
Insoluble
Log S (Ali)
-8.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-3.84

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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