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CAS 1245636-01-4 “ent-Labda-8(17),13Z-diene-15,16,19-triol 19-O-glucoside” molecular structure lightbox
CAS RN: 1245636-01-4

“ent-Labda-8(17),13Z-diene-15,16,19-triol 19-O-glucoside”

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260630 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1245636-01-4
  • Purity/Analytical Methods: >99.0%
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1245636-01-4 / (2R,3R,4S,5S,6R)-2-[[(1R,4aS,5R,8aS)-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 1245636-01-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245636-01-4
Multi CAS
No
Molecular Formula
C26H44O8
Molecular Weight
484.600000
Exact Mass
484.303618
SMILES
C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CC/C(=C/CO)/CO)C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C26H44O8/c1-16-5-8-20-25(2,15-33-24-23(32)22(31)21(30)19(14-29)34-24)10-4-11-26(20,3)18(16)7-6-17(13-28)9-12-27/h9,18-24,27-32H,1,4-8,10-15H2,2-3H3/b17-9-/t18-,19-,20-,21-,22+,23-,24-,25+,26+/m1/s1
InChIKey
RHEKLYSVSMYNQX-NNAYNVENSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.85
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
6
Molar refractivity
126.63
TPSA
139.84

LogP / Solubility

WLOGP
1.27
MLOGP
1.15
XLogP3
1.8
Consensus LogP
1.41
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
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)
-4.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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