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CAS 13241-32-2 NEOERIOCITRIN molecular structure lightbox
CAS RN: 13241-32-2

NEOERIOCITRIN

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250612 100mg In stock Shanghai Inquiry
Batchno.20260405 10mg In stock Shanghai Inquiry
Batchno.20250830 1mg In stock Shanghai Inquiry
Batchno.20250112 25mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS13241-32-2
  • Purity/Analytical Methods: >99.0%
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13241-32-2 / (2S)-7-[(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]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one

Standard CAS: 13241-32-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13241-32-2
Multi CAS
No
Molecular Formula
C27H32O15
Molecular Weight
596.500000
Exact Mass
596.174120
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]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
OBKKEZLIABHSGY-DOYQYKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
6
H-bond acceptors
15
H-bond donors
9
Molar refractivity
135.81
TPSA
245.29

LogP / Solubility

WLOGP
-1.46
MLOGP
-1.24
XLogP3
-0.9
Consensus LogP
-1.2
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
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)
-7.4

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
10

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