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CAS 135378-09-5 4”-Hydroxyisojasminin molecular structure lightbox
CAS RN: 135378-09-5

4”-Hydroxyisojasminin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250501 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS135378-09-5
  • Purity/Analytical Methods: >99.0%
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135378-09-5 / 16-ethylidene-6,7-dihydroxy-5,9-dimethyl-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-ene-2,13-dione

Standard CAS: 135378-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135378-09-5
Multi CAS
No
Molecular Formula
C26H38O13
Molecular Weight
558.600000
Exact Mass
558.231241
SMILES
CC=C1C2CC(=O)OCC3C(CC(C3(C(COC(=O)C2=COC1OC4C(C(C(C(O4)CO)O)O)O)C)O)O)C
InChI
InChI=1S/C26H38O13/c1-4-13-14-6-19(29)35-10-16-11(2)5-18(28)26(16,34)12(3)8-36-23(33)15(14)9-37-24(13)39-25-22(32)21(31)20(30)17(7-27)38-25/h4,9,11-12,14,16-18,20-22,24-25,27-28,30-32,34H,5-8,10H2,1-3H3/b13-4+/t11-,12-,14-,16+,17+,18-,20+,21-,22+,24-,25-,26+/m0/s1
InChIKey
PYDQUAKPMYNFTL-ABHTXBBXSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.77
Rotatable bonds
3
H-bond acceptors
13
H-bond donors
6
Molar refractivity
128.98
TPSA
201.67

LogP / Solubility

WLOGP
-1.52
MLOGP
-1.29
XLogP3
-1.4
Consensus LogP
-1.4
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly 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)
-7.21

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

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