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CAS 28196-46-5 Neochebulagic acid molecular structure lightbox
CAS RN: 28196-46-5

Neochebulagic acid

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  • Product code: starshine_CAS28196-46-5
  • Purity/Analytical Methods: >99.0%
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28196-46-5 / 4-[3-carboxy-1-[[6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

Standard CAS: 28196-46-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28196-46-5
Multi CAS
No
Molecular Formula
C41H32O28
Molecular Weight
972.700000
Exact Mass
972.108010
SMILES
C1C2C(C(C(C(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)OC(=O)C(CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O
InChI
InChI=1S/C41H32O28/c42-13-1-8(2-14(43)24(13)49)36(59)69-41-31(56)34-32(66-40(63)12(6-19(47)48)23-22-11(5-17(46)27(52)30(22)55)38(61)67-33(23)35(57)58)18(65-41)7-64-37(60)9-3-15(44)25(50)28(53)20(9)21-10(39(62)68-34)4-16(45)26(51)29(21)54/h1-5,12,18,23,31-34,41-46,49-56H,6-7H2,(H,47,48)(H,57,58)
InChIKey
MEUUWCKGFAIYFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
24
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
26
H-bond donors
15
Molar refractivity
209.51
TPSA
478.32

LogP / Solubility

WLOGP
-0.13
MLOGP
-0.02
Consensus LogP
-0.05
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.83
Class (SILICOS-IT)
Insoluble

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)
-8.75

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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