(3''R,4''S)-(3'''R,4'''S)-2',4',6'-trihydroxy-3',5'-bis(4-isopropyl-1-methylcyclohex-1-en-3-yl)-dihydrochalcone

ID: ALA463218

PubChem CID: 44559464

Max Phase: Preclinical

Molecular Formula: C35H46O4

Molecular Weight: 530.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C[C@H](c2c(O)c(C(=O)CCc3ccccc3)c(O)c([C@H]3C=C(C)CC[C@H]3C(C)C)c2O)[C@H](C(C)C)CC1

Standard InChI:  InChI=1S/C35H46O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,18-21,25-28,37-39H,12-17H2,1-6H3/t25-,26-,27-,28-/m0/s1

Standard InChI Key:  FQRJPQZSBBWOMS-LJWNLINESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA463218

   NEOLINDERATIN

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 530.75

Molecular Weight (Monoisotopic): 530.3396

AlogP: 8.81

#Rotatable Bonds: 8

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.55

CX Basic pKa: ┄

CX LogP: 10.23

CX LogD: 10.00

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: 1.15

References

1. Benosman A, Oger J, Richomme P, Bruneton J, Roussakis C, Ito K, Ichino K, Hamid A. Hadi A.  (1997)  New Terpenylated Dihydrochalcone Derivatives Isolated from Mitrella kentii ,  60  (9): [10.1021/np9700331]

Source

Source(1):

• Scientific Literature