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CAS 128988-55-6 Icariside I hydrate molecular structure lightbox
CAS RN: 128988-55-6

Icariside I hydrate

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260122 1mg / 5mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 5mg Out of stock Inquiry
  • Product code: starshine_CAS128988-55-6
  • Purity/Analytical Methods: >99.0%
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128988-55-6 / 3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 128988-55-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128988-55-6
Multi CAS
No
Molecular Formula
C27H32O12
Molecular Weight
548.500000
Exact Mass
548.189376
SMILES
CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C27H32O12/c1-27(2,35)9-8-14-16(37-26-23(34)21(32)19(30)17(11-28)38-26)10-15(29)18-20(31)22(33)24(39-25(14)18)12-4-6-13(36-3)7-5-12/h4-7,10,17,19,21,23,26,28-30,32-35H,8-9,11H2,1-3H3/t17-,19-,21+,23-,26-/m1/s1
InChIKey
KKZRHUJZVYWXFJ-RGLOOMPQSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
7
Molar refractivity
136.82
TPSA
199.51

LogP / Solubility

WLOGP
0.76
MLOGP
0.71
XLogP3
1.6
Consensus LogP
1.02
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
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)
-5.53

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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