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CAS 104901-05-5 [2S,(-)]-2β-(3-Furanyl)-6β-(β-D-glucopyranosyloxy)-1,4,4aα,5,6,6a,9,10,10aα,10b-decahydro-9α-hydroxy-6aα,10bβ-dimethyl-4-oxo-2H-naphtho[2,1-c]pyran-7-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 104901-05-5

[2S,(-)]-2β-(3-Furanyl)-6β-(β-D-glucopyranosyloxy)-1,4,4aα,5,6,6a,9,10,10aα,10b-decahydro-9α-hydroxy-6aα,10bβ-dimethyl-4-oxo-2H-naphtho[2,1-c]pyran-7-carboxylic acid methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260603 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS104901-05-5
  • Purity/Analytical Methods: >99.0%
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104901-05-5 / methyl (2S,4aS,6R,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate

borapetoside B | CHEMBL1097580 | SCHEMBL12544274

Standard CAS: 104901-05-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104901-05-5
Multi CAS
Yes
Molecular Formula
C27H36O12
Molecular Weight
552.600000
Exact Mass
552.220677
SMILES
C[C@@]12C[C@H](OC(=O)[C@H]1C[C@H]([C@@]3([C@H]2C[C@H](C=C3C(=O)OC)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=COC=C5
InChI
InChI=1S/C27H36O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,11,13-14,16-22,25,28-32H,7-10H2,1-3H3/t13-,14+,16-,17+,18-,19-,20+,21-,22+,25-,26+,27-/m0/s1
InChIKey
XUOAZZCHOKUHCF-GEKJPJKESA-N
Synonyms
borapetoside B CHEMBL1097580 SCHEMBL12544274 FS-10554

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
5
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
5
Molar refractivity
129.33
TPSA
185.35

LogP / Solubility

WLOGP
-0.03
MLOGP
0.01
XLogP3
-0.1
Consensus LogP
-0.04
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.82
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)
-6.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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