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CAS 1298135-49-5 “4””-O-Acetylastilbin” molecular structure lightbox
CAS RN: 1298135-49-5

“4””-O-Acetylastilbin”

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250831 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1298135-49-5
  • Purity/Analytical Methods: >99.0%
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1298135-49-5 / [(2S,3R,4S,5R,6S)-6-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate

Standard CAS: 1298135-49-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1298135-49-5
Multi CAS
No
Molecular Formula
C23H24O12
Molecular Weight
492.400000
Exact Mass
492.126776
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC(=O)C
InChI
InChI=1S/C23H24O12/c1-8-20(33-9(2)24)18(30)19(31)23(32-8)35-22-17(29)16-14(28)6-11(25)7-15(16)34-21(22)10-3-4-12(26)13(27)5-10/h3-8,18-23,25-28,30-31H,1-2H3/t8-,18-,19+,20-,21+,22-,23-/m0/s1
InChIKey
ZAFYNBZYABCDCS-ISDRKOKUSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
6
Molar refractivity
114.02
TPSA
192.44

LogP / Solubility

WLOGP
0.61
MLOGP
0.57
XLogP3
1
Consensus LogP
0.73
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly 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)
-5.29

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
6.5

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