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CAS 173792-67-1 Gambogin molecular structure lightbox
CAS RN: 173792-67-1

Gambogin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250114 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS173792-67-1
  • Purity/Analytical Methods: >99.0%
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173792-67-1 / (1S,2S)-12-hydroxy-8,21,21-trimethyl-5,19-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione

Standard CAS: 173792-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173792-67-1
Multi CAS
No
Molecular Formula
C38H46O6
Molecular Weight
598.800000
Exact Mass
598.329439
SMILES
CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C)O)C)C
InChI
InChI=1S/C38H46O6/c1-21(2)11-10-16-36(9)17-15-25-30(39)29-31(40)27-19-24-20-28-35(7,8)44-37(34(24)41,18-14-23(5)6)38(27,28)43-33(29)26(32(25)42-36)13-12-22(3)4/h11-12,14-15,17,19,24,28,39H,10,13,16,18,20H2,1-9H3
InChIKey
UVSUFYGCWITFIZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
172.29
TPSA
82.06

LogP / Solubility

WLOGP
8.17
MLOGP
7.24
XLogP3
8.6
Consensus LogP
8
Log S (ESOL)
-8.34
Class (ESOL)
Insoluble
Log S (Ali)
-10.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.18
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)
-0.57

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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