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CAS 23094-69-1 CORILAGIN molecular structure lightbox
CAS RN: 23094-69-1

CORILAGIN

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  • Product code: starshine_CAS23094-69-1
  • Purity/Analytical Methods: >99.0%
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23094-69-1 / [(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate

Standard CAS: 23094-69-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23094-69-1
Multi CAS
No
Molecular Formula
C27H22O18
Molecular Weight
634.500000
Exact Mass
634.080614
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
InChI
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1
InChIKey
TUSDEZXZIZRFGC-XIGLUPEJSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
18
H-bond donors
11
Molar refractivity
138.88
TPSA
310.66

LogP / Solubility

WLOGP
-0.3
MLOGP
-0.21
XLogP3
0.1
Consensus LogP
-0.14
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly 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)
-6.8

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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