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CAS 118525-36-3 Sagittatosdie B molecular structure lightbox
CAS RN: 118525-36-3

Sagittatosdie B

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  • Product code: starshine_CAS118525-36-3
  • Purity/Analytical Methods: >99.0%
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118525-36-3 / 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

Sagittatoside B | 3-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one | 3-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

Standard CAS: 118525-36-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118525-36-3
Multi CAS
Yes
Molecular Formula
C32H38O14
Molecular Weight
646.600000
Exact Mass
646.226156
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O
InChI
InChI=1S/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(25(39)22(36)14(3)43-32)46-31-26(40)23(37)20(35)12-42-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3/t14-,20+,22-,23-,25+,26+,30+,31-,32-/m0/s1
InChIKey
BVDGQVAUJNUPGW-JGSSSOFVSA-N
Synonyms
Sagittatoside B 3-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 3-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one RefChem:180838 3-((2S,3S,5R)-4,5-dihydroxy-6-methyl-3-((2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
16
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
7
Molar refractivity
160.55
TPSA
217.97

LogP / Solubility

WLOGP
1.06
MLOGP
0.98
XLogP3
1.9
Consensus LogP
1.31
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
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)
-5.91

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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