[email protected]
CAS 155179-21-8 vanicoside B molecular structure lightbox
CAS RN: 155179-21-8

vanicoside B

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260510 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS155179-21-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

155179-21-8 / [(2R,3R,4S,5S)-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 155179-21-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155179-21-8
Multi CAS
No
Molecular Formula
C49H48O20
Molecular Weight
956.900000
Exact Mass
956.273894
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O
InChI
InChI=1S/C49H48O20/c1-62-36-24-31(8-19-35(36)53)12-22-40(55)63-25-37-43(58)45(60)46(61)48(66-37)69-49(27-65-41(56)21-10-29-4-15-33(51)16-5-29)47(67-42(57)23-11-30-6-17-34(52)18-7-30)44(59)38(68-49)26-64-39(54)20-9-28-2-13-32(50)14-3-28/h2-24,37-38,43-48,50-53,58-61H,25-27H2,1H3/b20-9+,21-10+,22-12+,23-11+/t37-,38-,43-,44-,45+,46-,47+,48-,49+/m1/s1
InChIKey
ALSDWGAQQGXOHC-PWYSLETCSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
24
Fraction Csp3
0.27
Rotatable bonds
18
H-bond acceptors
20
H-bond donors
8
Molar refractivity
239.25
TPSA
303.96

LogP / Solubility

WLOGP
2.49
MLOGP
2.28
XLogP3
3.7
Consensus LogP
2.82
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-9.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.79

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Customers Also Viewed

Get In Touch

Contact Us