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CAS 1246012-25-8 6-O-trans-Cinnamoylphlorigidoside B molecular structure lightbox
CAS RN: 1246012-25-8

6-O-trans-Cinnamoylphlorigidoside B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250704 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1246012-25-8
  • Purity/Analytical Methods: >99.0%
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1246012-25-8 / methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-4a-hydroxy-7-methyl-5-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Standard CAS: 1246012-25-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246012-25-8
Multi CAS
No
Molecular Formula
C28H34O14
Molecular Weight
594.600000
Exact Mass
594.194856
SMILES
CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4)C
InChI
InChI=1S/C28H34O14/c1-14(30)42-27(2)11-18(40-19(31)10-9-15-7-5-4-6-8-15)28(36)16(24(35)37-3)13-38-26(23(27)28)41-25-22(34)21(33)20(32)17(12-29)39-25/h4-10,13,17-18,20-23,25-26,29,32-34,36H,11-12H2,1-3H3/b10-9+/t17-,18-,20-,21+,22-,23-,25+,26+,27+,28-/m1/s1
InChIKey
IMFOXIVSWVZHOK-WYCHZZGMSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
5
Molar refractivity
138.41
TPSA
207.74

LogP / Solubility

WLOGP
-1.09
MLOGP
-0.91
XLogP3
0.1
Consensus LogP
-0.63
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-7.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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