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CAS 93772-31-7 neo-gambogic acid molecular structure lightbox
CAS RN: 93772-31-7

neo-gambogic acid

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250720 100mg Out of stock Inquiry
Batchno.20250621 10mg Out of stock Inquiry
Batchno.20250713 25mg In stock Shanghai Inquiry
Batchno.20250706 50mg In stock Shanghai Inquiry
Batchno.20250731 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS93772-31-7
  • Purity/Analytical Methods: >99.0%
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93772-31-7 / 4-[10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid

Standard CAS: 93772-31-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
93772-31-7
Multi CAS
Yes
Molecular Formula
C38H46O9
Molecular Weight
646.800000
Exact Mass
646.314183
InChI
InChI=1S/C38H46O9/c1-19(2)10-9-14-36(8)18-25(39)27-30(41)28-29(40)24-16-22-17-26-35(6,7)47-37(33(22)42,15-13-21(5)34(43)44)38(24,26)46-32(28)23(31(27)45-36)12-11-20(3)4/h10-11,13,16,22,25-26,39,41H,9,12,14-15,17-18H2,1-8H3,(H,43,44)/b21-13+
InChIKey
BLDWFKHVHHINGR-FYJGNVAPSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
3
Molar refractivity
174.8
TPSA
139.59

LogP / Solubility

WLOGP
6.65
MLOGP
5.91
XLogP3
6.3
Consensus LogP
6.29
Log S (ESOL)
-7.61
Class (ESOL)
Insoluble
Log S (Ali)
-9.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.34
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
Yes
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

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

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