CAS RN: 135541-40-1
2-(1,1-Dimethyl-2-propenyl)-5-(3-methyl-2-butenyl)-1,3,6,7-tetrahydroxy-9H-xanthen-9-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS135541-40-1
- Purity/Analytical Methods: >99.0%
135541-40-1 / 1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)xanthen-9-one
Basic Information
CAS
135541-40-1
Multi CAS
No
Molecular Formula
C23H24O6
Molecular Weight
396.400000
Exact Mass
396.157288
SMILES
CC(=CCC1=C2C(=CC(=C1O)O)C(=O)C3=C(O2)C=C(C(=C3O)C(C)(C)C=C)O)C
InChI
InChI=1S/C23H24O6/c1-6-23(4,5)18-14(24)10-16-17(21(18)28)20(27)13-9-15(25)19(26)12(22(13)29-16)8-7-11(2)3/h6-7,9-10,24-26,28H,1,8H2,2-5H3
InChIKey
LVKPSBFBKBJJOB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
14
Fraction Csp3
0.26
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
113.01
TPSA
111.13
LogP / Solubility
WLOGP
4.74
MLOGP
4.2
XLogP3
6
Consensus LogP
4.98
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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