CAS RN: 188300-19-8
Massoniaside B
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS188300-19-8
- Purity/Analytical Methods: >99.0%
188300-19-8 / (2S,3R,4R,5R,6S)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
Basic Information
CAS
188300-19-8
Multi CAS
No
Molecular Formula
C25H32O10
Molecular Weight
492.500000
Exact Mass
492.199547
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)[C@@H]3[C@H](C4=C(O3)C(=CC(=C4)CCCO)O)CO)OC)O)O)O
InChI
InChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16-,20-,21+,22+,23+,25-/m0/s1
InChIKey
PHHIEOZUONPPQY-ROQFLNLZSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
6
Molar refractivity
122.69
TPSA
158.3
LogP / Solubility
WLOGP
0.74
MLOGP
0.69
XLogP3
0.5
Consensus LogP
0.64
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly 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)
-5.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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