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CAS 1033288-92-4 Pre-schisanartanin B molecular structure lightbox
CAS RN: 1033288-92-4

Pre-schisanartanin B

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251215 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1033288-92-4
  • Purity/Analytical Methods: >99.0%
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1033288-92-4 / [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-[(2S)-4-methyl-5-oxooxolan-2-yl]propyl] acetate

Pre-schisanartanin B | [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-[(2S)-4-methyl-5-oxooxolan-2-yl]propyl] acetate | 19-epi-Arisanlactone D; 22-O-Acetylarisanlactone C; 24,25-Dihydropreschisanartanin

Standard CAS: 1033288-92-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1033288-92-4
Multi CAS
Yes
Molecular Formula
C31H42O11
Molecular Weight
590.700000
Exact Mass
590.272712
SMILES
CC1C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]45[C@@H](CC[C@@H]6[C@]7([C@H]4O)[C@@H](CC(=O)O7)OC6(C)C)C(=O)[C@]3(O5)O)C)OC(=O)C
InChI
InChI=1S/C31H42O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h13-14,16-19,21-23,26,36-37H,7-12H2,1-6H3/t13?,14-,16-,17-,18-,19+,21+,22-,23-,26-,28+,29+,30+,31-/m0/s1
InChIKey
XVOAOTAZULSEBL-ZFEIYXHUSA-N
Synonyms
Pre-schisanartanin B [(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-[(2S)-4-methyl-5-oxooxolan-2-yl]propyl] acetate 19-epi-Arisanlactone D; 22-O-Acetylarisanlactone C; 24,25-Dihydropreschisanartanin AKOS032961577 DA-66863

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.87
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
2
Molar refractivity
141.09
TPSA
154.89

LogP / Solubility

WLOGP
1.83
MLOGP
1.66
XLogP3
1.5
Consensus LogP
1.66
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.02

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
10

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