[email protected]
CAS 1016987-87-3 6-O-p-Hydroxybenzoylaucubin molecular structure lightbox
CAS RN: 1016987-87-3

6-O-p-Hydroxybenzoylaucubin

Product Availability

Choose a grade to view its available package options.

2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260505 5mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260424 1mg Out of stock Inquiry
  • Product code: starshine_CAS1016987-87-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1016987-87-3 / [(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] 4-hydroxybenzoate

(1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-[(4-hydroxybenzoyl)oxy]-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl beta-D-glucopyranoside | MEGxp0_000546 | SCHEMBL29425816

Standard CAS: 1016987-87-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1016987-87-3
Multi CAS
Yes
Molecular Formula
C22H26O11
Molecular Weight
466.400000
Exact Mass
466.147512
SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)OC(=O)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C22H26O11/c23-8-11-7-14(31-20(29)10-1-3-12(25)4-2-10)13-5-6-30-21(16(11)13)33-22-19(28)18(27)17(26)15(9-24)32-22/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
InChIKey
JZWZFNOVWZEQMF-QNAXTHAFSA-N
Synonyms
(1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-[(4-hydroxybenzoyl)oxy]-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl beta-D-glucopyranoside MEGxp0_000546 SCHEMBL29425816 RQB98787 NCGC00380149-01

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
6
Molar refractivity
108.32
TPSA
175.37

LogP / Solubility

WLOGP
-1.23
MLOGP
-1.05
XLogP3
-1.1
Consensus LogP
-1.13
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately 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)
-6.44

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
7.5

Customers Also Viewed

Get In Touch

Contact Us