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CAS 159813-69-1 Sikokianin C molecular structure lightbox
CAS RN: 159813-69-1

Sikokianin C

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250414 1mg / 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS159813-69-1
  • Purity/Analytical Methods: >99.0%
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159813-69-1 / (2R,3S)-3-[(2S,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

Standard CAS: 159813-69-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159813-69-1
Multi CAS
No
Molecular Formula
C31H24O10
Molecular Weight
556.500000
Exact Mass
556.136947
SMILES
COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O
InChI
InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27+,30+,31-/m1/s1
InChIKey
QOPUSVUZHPIYER-VGGPVXIDSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
143.02
TPSA
162.98

LogP / Solubility

WLOGP
4.79
MLOGP
4.26
XLogP3
5
Consensus LogP
4.68
Log S (ESOL)
-6.48
Class (ESOL)
Insoluble
Log S (Ali)
-7.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.73
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)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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