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CAS 12777-70-7 dryocrassin molecular structure lightbox
CAS RN: 12777-70-7

dryocrassin

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  • Product code: starshine_CAS12777-70-7
  • Purity/Analytical Methods: >99.0%
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12777-70-7 / 2-acetyl-4-[[3-[[3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

Standard CAS: 12777-70-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
12777-70-7
Multi CAS
No
Molecular Formula
C43H48O16
Molecular Weight
820.800000
Exact Mass
820.294235
SMILES
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)CC3=C(C(=C(C(=C3O)C(=O)CCC)O)CC4=C(C(C(=O)C(=C4O)C(=O)C)(C)C)O)O)O
InChI
InChI=1S/C43H48O16/c1-9-11-24(46)28-32(50)18(30(48)20(34(28)52)14-22-36(54)26(16(3)44)40(58)42(5,6)38(22)56)13-19-31(49)21(35(53)29(33(19)51)25(47)12-10-2)15-23-37(55)27(17(4)45)41(59)43(7,8)39(23)57/h48-57H,9-15H2,1-8H3
InChIKey
PRVKSKWNDSLRBY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
14
H-bond acceptors
16
H-bond donors
10
Molar refractivity
209.12
TPSA
304.72

LogP / Solubility

WLOGP
6.21
MLOGP
5.54
XLogP3
5.2
Consensus LogP
5.65
Log S (ESOL)
-8.07
Class (ESOL)
Insoluble
Log S (Ali)
-10.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.83
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)
-3.32

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
4.5

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