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CAS 118985-27-6 viscumneoside III molecular structure lightbox
CAS RN: 118985-27-6

viscumneoside III

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260410 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS118985-27-6
  • Purity/Analytical Methods: >99.0%
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118985-27-6 / (2S)-7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one

SCHEMBL27577786 | DTXSID10922825 | LMPK12140434

Standard CAS: 118985-27-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118985-27-6
Multi CAS
Yes
Molecular Formula
C27H32O15
Molecular Weight
596.500000
Exact Mass
596.174120
SMILES
COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O
InChI
InChI=1S/C27H32O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-6,16,19,21-26,28-31,33-36H,7-10H2,1H3/t16-,19+,21+,22-,23+,24-,25+,26-,27+/m0/s1
InChIKey
BYALYZGUSBVZQP-XJBIVIJWSA-N
Synonyms
SCHEMBL27577786 DTXSID10922825 LMPK12140434 MSK197400 DA-68604

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
8
Molar refractivity
136.13
TPSA
234.29

LogP / Solubility

WLOGP
-1.54
MLOGP
-1.31
XLogP3
-0.7
Consensus LogP
-1.18
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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)
-7.45

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

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