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CAS 118525-35-2 SAGITTATOSIDE A molecular structure lightbox
CAS RN: 118525-35-2

SAGITTATOSIDE A

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2 package records0 with current stock2 grade groups
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Batchno.20260103 5mg / 10mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS118525-35-2
  • Purity/Analytical Methods: >99.0%
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118525-35-2 / 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

SCHEMBL28347127 | TEA52535

Standard CAS: 118525-35-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118525-35-2
Multi CAS
Yes
Molecular Formula
C33H40O15
Molecular Weight
676.700000
Exact Mass
676.236721
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]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-24(39)30(28(46-29(17)21)15-6-8-16(43-4)9-7-15)47-33-31(26(41)22(37)14(3)44-33)48-32-27(42)25(40)23(38)20(12-34)45-32/h5-9,11,14,20,22-23,25-27,31-38,40-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25-,26+,27+,31+,32-,33-/m0/s1
InChIKey
COHHGQPQHHUMDG-WVQJJEIESA-N
Synonyms
SCHEMBL28347127 TEA52535

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
16
Fraction Csp3
0.48
Rotatable bonds
9
H-bond acceptors
15
H-bond donors
8
Molar refractivity
166.55
TPSA
238.2

LogP / Solubility

WLOGP
0.42
MLOGP
0.43
XLogP3
1.9
Consensus LogP
0.92
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
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)
-6.55

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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