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CAS 112516-04-8 tubuloside B molecular structure lightbox
CAS RN: 112516-04-8

tubuloside B

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Batchno.20250209 10mg / 20mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS112516-04-8
  • Purity/Analytical Methods: >99.0%
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112516-04-8 / [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Tubuloside B | [(2R,3R,4S,5R,6R)-5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | DTXSID101317992

Standard CAS: 112516-04-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112516-04-8
Multi CAS
Yes
Molecular Formula
C31H38O16
Molecular Weight
666.600000
Exact Mass
666.215985
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C31H38O16/c1-14-24(38)26(40)27(41)30(44-14)47-28-25(39)22(13-43-23(37)8-5-16-3-6-18(33)20(35)11-16)46-31(29(28)45-15(2)32)42-10-9-17-4-7-19(34)21(36)12-17/h3-8,11-12,14,22,24-31,33-36,38-41H,9-10,13H2,1-2H3/b8-5+/t14-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1
InChIKey
HFJIGXAMJFDVFR-OMRKUVHCSA-N
Synonyms
Tubuloside B [(2R,3R,4S,5R,6R)-5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate DTXSID101317992 ((2R,3R,4S,5R,6R)-5-acetyloxy-6-(2-(3,4-dihydroxyphenyl)ethoxy)-3-hydroxy-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate RefChem:933631

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
11
H-bond acceptors
16
H-bond donors
8
Molar refractivity
156.64
TPSA
251.36

LogP / Solubility

WLOGP
-0.45
MLOGP
-0.34
XLogP3
0.1
Consensus LogP
-0.23
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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)
-7.1

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
9.5

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