CAS RN: 80416-52-0
13-O-p-Coumaroylplumieride
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS80416-52-0
- Purity/Analytical Methods: >99.0%
80416-52-0 / methyl 4'-[1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Basic Information
CAS
80416-52-0
Multi CAS
Yes
Molecular Formula
C30H32O14
Molecular Weight
616.600000
Exact Mass
616.179206
InChI
InChI=1S/C30H32O14/c1-14(41-21(33)8-5-15-3-6-16(32)7-4-15)18-11-30(44-27(18)38)10-9-17-19(26(37)39-2)13-40-28(22(17)30)43-29-25(36)24(35)23(34)20(12-31)42-29/h3-11,13-14,17,20,22-25,28-29,31-32,34-36H,12H2,1-2H3
InChIKey
WBCMGDNFDRNGGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
5
Molar refractivity
145.54
TPSA
207.74
LogP / Solubility
WLOGP
-0.41
MLOGP
-0.31
XLogP3
0.5
Consensus LogP
-0.07
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.77
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
10
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