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CAS 1190225-48-9 Sarcandrone B molecular structure lightbox
CAS RN: 1190225-48-9

Sarcandrone B

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Batchno.20260123 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1190225-48-9
  • Purity/Analytical Methods: >99.0%
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1190225-48-9 / (E)-1-[2,6-dihydroxy-3-[(2R,4R)-7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-4-methoxyphenyl]-3-phenylprop-2-en-1-one

Sarcandrone B | (2E)-1-[3-[(2R,4R)-3,4-Dihydro-7-hydroxy-5,8-dimethoxy-2-phenyl-2H-1-benzopyran-4-yl]-2,6-dihydroxy-4-methoxyphenyl]-3-phenyl-2-propen-1-one | (E)-1-[2,6-dihydroxy-3-[(2R,4R)-7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-4-methoxyphenyl]-3-phenylprop-2-en-1-one

Standard CAS: 1190225-48-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1190225-48-9
Multi CAS
Yes
Molecular Formula
C33H30O8
Molecular Weight
554.600000
Exact Mass
554.194068
SMILES
COC1=C(C(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O)[C@H]3C[C@@H](OC4=C(C(=CC(=C34)OC)O)OC)C5=CC=CC=C5
InChI
InChI=1S/C33H30O8/c1-38-26-17-23(35)30(22(34)15-14-19-10-6-4-7-11-19)31(37)28(26)21-16-25(20-12-8-5-9-13-20)41-33-29(21)27(39-2)18-24(36)32(33)40-3/h4-15,17-18,21,25,35-37H,16H2,1-3H3/b15-14+/t21-,25-/m1/s1
InChIKey
VXTGJTRCSRGQGL-INGXWZIVSA-N
Synonyms
Sarcandrone B (2E)-1-[3-[(2R,4R)-3,4-Dihydro-7-hydroxy-5,8-dimethoxy-2-phenyl-2H-1-benzopyran-4-yl]-2,6-dihydroxy-4-methoxyphenyl]-3-phenyl-2-propen-1-one (E)-1-[2,6-dihydroxy-3-[(2R,4R)-7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-4-methoxyphenyl]-3-phenylprop-2-en-1-one orb1681100 CHEMBL5276224

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.18
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
3
Molar refractivity
153.61
TPSA
114.68

LogP / Solubility

WLOGP
6.38
MLOGP
5.66
XLogP3
6.4
Consensus LogP
6.15
Log S (ESOL)
-7.2
Class (ESOL)
Insoluble
Log S (Ali)
-8.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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