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CAS 80651-76-9 Sanggenon C molecular structure lightbox
CAS RN: 80651-76-9

Sanggenon C

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260519 100mg In stock Shanghai Inquiry
Batchno.20260331 10mg In stock Shanghai Inquiry
Batchno.20260114 250mg Out of stock Inquiry
Batchno.20251008 25mg In stock Shanghai Inquiry
Batchno.20251106 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS80651-76-9
  • Purity/Analytical Methods: >99.0%
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80651-76-9 / 2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

Standard CAS: 80651-76-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80651-76-9
Multi CAS
Yes
Molecular Formula
C40H36O12
Molecular Weight
708.700000
Exact Mass
708.220677
InChI
InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39-,40-/m1/s1
InChIKey
XETHJOZXBVWLLM-HUKCQOFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
24
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
8
Molar refractivity
185.36
TPSA
214.44

LogP / Solubility

WLOGP
6.25
MLOGP
5.56
XLogP3
6.3
Consensus LogP
6.04
Log S (ESOL)
-8.12
Class (ESOL)
Insoluble
Log S (Ali)
-9.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61

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
8.5

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