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CAS 173938-23-3 Isogambogenin molecular structure lightbox
CAS RN: 173938-23-3

Isogambogenin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251019 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS173938-23-3
  • Purity/Analytical Methods: >99.0%
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173938-23-3 / (E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal

Standard CAS: 173938-23-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173938-23-3
Multi CAS
No
Molecular Formula
C38H46O7
Molecular Weight
614.800000
Exact Mass
614.324354
SMILES
CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)C3=CC4CC5C3(O2)C(C4=O)(OC5(C)C)C/C=C(\C)/C=O)CC=C(C)C)O)/C)C
InChI
InChI=1S/C38H46O7/c1-21(2)10-9-11-23(5)13-15-26-31(40)27(14-12-22(3)4)34-30(32(26)41)33(42)28-18-25-19-29-36(7,8)45-37(35(25)43,38(28,29)44-34)17-16-24(6)20-39/h10,12-13,16,18,20,25,29,40-41H,9,11,14-15,17,19H2,1-8H3/b23-13+,24-16+
InChIKey
KYPSMUUXSFJTAR-OENTUMBLSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
173.74
TPSA
110.13

LogP / Solubility

WLOGP
7.38
MLOGP
6.55
XLogP3
7.8
Consensus LogP
7.24
Log S (ESOL)
-7.74
Class (ESOL)
Insoluble
Log S (Ali)
-9.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.98
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)
-1.23

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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