[email protected]
CAS 139163-18-1 ellagic acid 4-O-xylopyranoside molecular structure lightbox
CAS RN: 139163-18-1

ellagic acid 4-O-xylopyranoside

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250824 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS139163-18-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

139163-18-1 / 6,7,14-trihydroxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

Standard CAS: 139163-18-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139163-18-1
Multi CAS
No
Molecular Formula
C19H14O12
Molecular Weight
434.300000
Exact Mass
434.048526
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O
InChI
InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19+/m1/s1
InChIKey
KNURQRIPZJJYQO-PJIMMEPBSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.26
Rotatable bonds
2
H-bond acceptors
12
H-bond donors
6
Molar refractivity
100.6
TPSA
200.26

LogP / Solubility

WLOGP
-0.58
MLOGP
-0.48
XLogP3
-0.6
Consensus LogP
-0.55
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-5.78

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
5.5

Customers Also Viewed

Get In Touch

Contact Us