Artanomalide C

ID: ALA4522313

PubChem CID: 155542958

Max Phase: Preclinical

Molecular Formula: C30H34O6

Molecular Weight: 490.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@@H]2[C@@H]3[C@@]4(C=C[C@@]3(C)[C@]3(C4)C(=O)O[C@@H]4[C@H]5C(C)=CC(=O)C5=C(C)CC[C@H]43)[C@](C)(O)CC[C@@H]12

Standard InChI:  InChI=1S/C30H34O6/c1-14-6-7-18-23(21-15(2)12-19(31)20(14)21)36-26(33)30(18)13-29-11-10-27(30,4)24(29)22-17(8-9-28(29,5)34)16(3)25(32)35-22/h10-12,17-18,21-24,34H,3,6-9,13H2,1-2,4-5H3/t17-,18+,21-,22-,23-,24-,27+,28+,29-,30-/m0/s1

Standard InChI Key:  DGWYCFDGEDTJBW-WBEMMTSZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522313

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 490.60

Molecular Weight (Monoisotopic): 490.2355

AlogP: 3.99

#Rotatable Bonds: ┄

Polar Surface Area: 89.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: 3.30

References

1. Luo P, Cheng Y, Yin Z, Li C, Xu J, Gu Q..  (2019)  Monomeric and Dimeric Cytotoxic Guaianolide-Type Sesquiterpenoids from the Aerial Parts of Chrysanthemum indicum.,  82  (2): [PMID:30726671] [10.1021/acs.jnatprod.8b00863]

Source

Source(1):

• Scientific Literature