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CAS 18942-26-2 CHEBULINIC ACID molecular structure lightbox
CAS RN: 18942-26-2

CHEBULINIC ACID

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251008 5mg / 10mg / 50mg Confirm by inquiry Shanghai, Shandong Inquiry
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Batchno.20251011 100mg In stock Shanghai Inquiry
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Batchno.20260505 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS18942-26-2
  • Purity/Analytical Methods: >99.0%
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18942-26-2 / 2-[(4R,5S,7R,8R,11S,12S,13R,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

Standard CAS: 18942-26-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18942-26-2
Multi CAS
No
Molecular Formula
C41H32O27
Molecular Weight
956.700000
Exact Mass
956.113096
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI
InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30+,31+,33-,34+,41-/m0/s1
InChIKey
YGVHOSGNOYKRIH-AVXZFDTDSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
24
Fraction Csp3
0.24
Rotatable bonds
9
H-bond acceptors
26
H-bond donors
13
Molar refractivity
206.85
TPSA
447.09

LogP / Solubility

WLOGP
0.02
MLOGP
0.11
XLogP3
0.7
Consensus LogP
0.28
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.54

Drug-likeness / Medicinal Chemistry

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

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