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CAS 1207181-35-8 Psidial A molecular structure lightbox
CAS RN: 1207181-35-8

Psidial A

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  • Product code: starshine_CAS1207181-35-8
  • Purity/Analytical Methods: >99.0%
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1207181-35-8 / (1S,4S,7R,11R,12R)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadeca-13,15,17-triene-15,17-dicarbaldehyde

Psidial A | (1S,4S,7R,11R,12R)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadeca-13,15,17-triene-15,17-dicarbaldehyde | (1S,4S,7R,11R,12R)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo(9.8.0.04,7.013,18)nonadeca-13,15,17-triene-15,17-dicarbaldehyde

Standard CAS: 1207181-35-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1207181-35-8
Multi CAS
Yes
Molecular Formula
C30H34O5
Molecular Weight
474.600000
Exact Mass
474.240624
SMILES
C[C@]12CC[C@H]3[C@@H](CC3(C)C)C(=C)CC[C@@H]1[C@@H](C4=C(C(=C(C(=C4O2)C=O)O)C=O)O)C5=CC=CC=C5
InChI
InChI=1S/C30H34O5/c1-17-10-11-23-24(18-8-6-5-7-9-18)25-27(34)20(15-31)26(33)21(16-32)28(25)35-30(23,4)13-12-22-19(17)14-29(22,2)3/h5-9,15-16,19,22-24,33-34H,1,10-14H2,2-4H3/t19-,22-,23+,24-,30-/m0/s1
InChIKey
NSFVENNIBGTQJE-QIBYHJKFSA-N
Synonyms
Psidial A (1S,4S,7R,11R,12R)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadeca-13,15,17-triene-15,17-dicarbaldehyde (1S,4S,7R,11R,12R)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo(9.8.0.04,7.013,18)nonadeca-13,15,17-triene-15,17-dicarbaldehyde RefChem:177044 CHEMBL5572657

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
134.34
TPSA
83.83

LogP / Solubility

WLOGP
6.41
MLOGP
5.68
XLogP3
6.6
Consensus LogP
6.23
Log S (ESOL)
-6.88
Class (ESOL)
Insoluble
Log S (Ali)
-8.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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