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CAS 112747-98-5 CLEMASTANIN B molecular structure lightbox
CAS RN: 112747-98-5

CLEMASTANIN B

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  • Product code: starshine_CAS112747-98-5
  • Purity/Analytical Methods: >99.0%
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112747-98-5 / (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol

Clemastanin B | (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(((3R,4R,5S)-4-(hydroxymethyl)-5-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)oxolan-3-yl)methyl)-2-methoxyphenoxy)oxane-3,4,5-triol

Standard CAS: 112747-98-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112747-98-5
Multi CAS
Yes
Molecular Formula
C32H44O16
Molecular Weight
684.700000
Exact Mass
684.262935
SMILES
COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+/m0/s1
InChIKey
PBLWZMSRSJTRHJ-NCIRKIHRSA-N
Synonyms
Clemastanin B (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(((3R,4R,5S)-4-(hydroxymethyl)-5-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)oxolan-3-yl)methyl)-2-methoxyphenoxy)oxane-3,4,5-triol RefChem:126905 Lariciresinol diglucoside

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
12
H-bond acceptors
16
H-bond donors
9
Molar refractivity
161.24
TPSA
246.68

LogP / Solubility

WLOGP
-2.4
MLOGP
-2.05
XLogP3
-1.2
Consensus LogP
-1.88
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-8.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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