[email protected]
CAS 119738-57-7 clerodendrin molecular structure lightbox
CAS RN: 119738-57-7

clerodendrin

Product Availability

Choose a grade to view its available package options.

4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260415 5mg Out of stock 15 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250526 10mg In stock Shanghai Inquiry
Batchno.20250429 25mg In stock Shanghai Inquiry
Batchno.20251224 50mg Out of stock Inquiry
  • Product code: starshine_CAS119738-57-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

119738-57-7 / (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Clerodendrin | (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid | DTXSID10152569

Standard CAS: 119738-57-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119738-57-7
Multi CAS
Yes
Molecular Formula
C27H26O17
Molecular Weight
622.500000
Exact Mass
622.116999
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1
InChIKey
SJFTVAAHLRFBST-DBFWEQBMSA-N
Synonyms
Clerodendrin (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid DTXSID10152569 beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-beta-D-glucopyranuronosyl- apigenin-7-O-glucuronopyranosyl(1--2)-glucuronopyranoside

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
16
Fraction Csp3
0.37
Rotatable bonds
7
H-bond acceptors
15
H-bond donors
9
Molar refractivity
139.38
TPSA
283.34

LogP / Solubility

WLOGP
-1.94
MLOGP
-1.66
XLogP3
-0.2
Consensus LogP
-1.27
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.93
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)
-7.9

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us