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CAS 1236226-98-4 4H-1-Benzopyran-4-one, 8-[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)- molecular structure lightbox
CAS RN: 1236226-98-4

4H-1-Benzopyran-4-one, 8-[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260327 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1236226-98-4
  • Purity/Analytical Methods: >99.0%
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1236226-98-4 / 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

Standard CAS: 1236226-98-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1236226-98-4
Multi CAS
No
Molecular Formula
C29H34O14
Molecular Weight
606.600000
Exact Mass
606.194856
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)CO)O)O)O)O)O
InChI
InChI=1S/C29H34O14/c1-11-21(33)23(35)25(37)29(40-11)43-28-24(36)22(34)18(10-30)42-27(28)20-17(39-3)9-15(32)19-14(31)8-16(41-26(19)20)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-25,27-30,32-37H,10H2,1-3H3/t11-,18+,21-,22+,23+,24-,25+,27-,28+,29-/m0/s1
InChIKey
ATIGSOIKRFUQFL-TTWQRZRWSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
16
Fraction Csp3
0.48
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
7
Molar refractivity
146.63
TPSA
217.97

LogP / Solubility

WLOGP
-0.45
MLOGP
-0.35
XLogP3
-0.2
Consensus LogP
-0.33
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly 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)
-6.74

Drug-likeness / Medicinal Chemistry

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

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