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CAS 1079941-35-7 Myricananin A molecular structure lightbox
CAS RN: 1079941-35-7

Myricananin A

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  • Product code: starshine_CAS1079941-35-7
  • Purity/Analytical Methods: >99.0%
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1079941-35-7 / (8S,9S)-16-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol

MYRICANANIN A | (8S,9S)-16-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol | (8S,9S)-16-methoxytricyclo(12.3.1.12,6)nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol

Standard CAS: 1079941-35-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1079941-35-7
Multi CAS
Yes
Molecular Formula
C20H24O5
Molecular Weight
344.400000
Exact Mass
344.162374
SMILES
COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)C[C@@H]([C@H](CCCC2)O)O)O
InChI
InChI=1S/C20H24O5/c1-25-19-11-12-4-2-3-5-17(22)18(23)10-13-6-7-16(21)14(8-13)15(9-12)20(19)24/h6-9,11,17-18,21-24H,2-5,10H2,1H3/t17-,18-/m0/s1
InChIKey
ZABHYVQENRBSDL-ROUUACIJSA-N
Synonyms
MYRICANANIN A (8S,9S)-16-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol (8S,9S)-16-methoxytricyclo(12.3.1.12,6)nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol RefChem:160374 CHEMBL490837

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
4
Molar refractivity
95.03
TPSA
90.15

LogP / Solubility

WLOGP
2.76
MLOGP
2.45
XLogP3
3.1
Consensus LogP
2.77
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
9

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