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CAS 19275-51-5 Cyclomulberrin molecular structure lightbox
CAS RN: 19275-51-5

Cyclomulberrin

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  • Product code: starshine_CAS19275-51-5
  • Purity/Analytical Methods: >99.0%
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19275-51-5 / 3,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one

Standard CAS: 19275-51-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
19275-51-5
Multi CAS
No
Molecular Formula
C25H24O6
Molecular Weight
420.500000
Exact Mass
420.157288
SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C
InChI
InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-18(28)21-23(29)22-20(9-13(3)4)30-19-10-14(26)6-8-16(19)25(22)31-24(15)21/h5-6,8-11,20,26-28H,7H2,1-4H3
InChIKey
SYFDWXWLRGHYAJ-UHFFFAOYSA-N

Physical Properties

Melting Point
245 - 246 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
118.85
TPSA
100.13

LogP / Solubility

WLOGP
5.49
MLOGP
4.85
XLogP3
5.8
Consensus LogP
5.38
Log S (ESOL)
-6.09
Class (ESOL)
Insoluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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