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CAS 23284-18-6 Peltatoside molecular structure lightbox
CAS RN: 23284-18-6

Peltatoside

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2 package records0 with current stock2 grade groups
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Batchno.20251107 10mg Out of stock 8-10 business days Inquiry
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  • Product code: starshine_CAS23284-18-6
  • Purity/Analytical Methods: >99.0%
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23284-18-6 / 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Standard CAS: 23284-18-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23284-18-6
Multi CAS
No
Molecular Formula
C26H28O16
Molecular Weight
596.500000
Exact Mass
596.137735
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
InChI
InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
InChIKey
YNMFDPCLPIMRFD-KSPKLRDJSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
10
Molar refractivity
135.6
TPSA
269.43

LogP / Solubility

WLOGP
-2.08
MLOGP
-1.78
XLogP3
-1.7
Consensus LogP
-1.85
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-7.83

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
9.5

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