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CAS 101383-35-1 5,13-Methano-5H,6aH,13H-oxireno[2,3][1]benzopyrano[4,3-d][1]benzoxocin-12(11bH)-one,6a-(2,4-dihydroxyphenyl)-2,11-dihydroxy-9-(6-hydroxy-2-benzofuranyl)-13-methyl- molecular structure lightbox
CAS RN: 101383-35-1

5,13-Methano-5H,6aH,13H-oxireno[2,3][1]benzopyrano[4,3-d][1]benzoxocin-12(11bH)-one,6a-(2,4-dihydroxyphenyl)-2,11-dihydroxy-9-(6-hydroxy-2-benzofuranyl)-13-methyl-

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  • Product code: starshine_CAS101383-35-1
  • Purity/Analytical Methods: >99.0%
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101383-35-1 / 4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-one

Mulberrofuran Q | 4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-one | 4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo(12.7.1.02,4.02,12.06,11.016,21)docosa-6,8,10,16(21),17,19-hexaen-13-one

Standard CAS: 101383-35-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101383-35-1
Multi CAS
Yes
Molecular Formula
C34H24O10
Molecular Weight
592.500000
Exact Mass
592.136947
SMILES
CC12CC(C3=C(O1)C=C(C=C3)O)C45C(C2=O)C6=C(C=C(C=C6OC4(O5)C7=C(C=C(C=C7)O)O)C8=CC9=C(O8)C=C(C=C9)O)O
InChI
InChI=1S/C34H24O10/c1-32-14-22(20-6-4-19(37)13-27(20)42-32)33-30(31(32)40)29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)43-34(33,44-33)21-7-5-17(35)11-23(21)38/h2-13,22,30,35-39H,14H2,1H3
InChIKey
MSVXRBNAPJJEDX-UHFFFAOYSA-N
Synonyms
Mulberrofuran Q 4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-one 4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo(12.7.1.02,4.02,12.06,11.016,21)docosa-6,8,10,16(21),17,19-hexaen-13-one RefChem:160005 MulberrofuranQ

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
27
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
10
H-bond donors
5
Molar refractivity
153.12
TPSA
162.35

LogP / Solubility

WLOGP
5.63
MLOGP
5
XLogP3
4.5
Consensus LogP
5.04
Log S (ESOL)
-7.39
Class (ESOL)
Insoluble
Log S (Ali)
-8.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.43
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)
-2.33

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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