(1S,3S,9R,13S)-9-Isopropenyl-1-methyl-4,16-dioxa-tricyclo[11.2.1.1(3,6)]heptadec-6(17)-ene-5,11,14-trione

ID: ALA4468838

Chembl Id: CHEMBL4468838

PubChem CID: 101036106

Max Phase: Preclinical

Molecular Formula: C19H24O5

Molecular Weight: 332.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1CCC2=C[C@H](C[C@@]3(C)CC(=O)[C@H](CC(=O)C1)O3)OC2=O

Standard InChI:  InChI=1S/C19H24O5/c1-11(2)12-4-5-13-7-15(23-18(13)22)9-19(3)10-16(21)17(24-19)8-14(20)6-12/h7,12,15,17H,1,4-6,8-10H2,2-3H3/t12-,15-,17+,19+/m1/s1

Standard InChI Key:  FDEJGIMXMYCYBJ-JPFBJGCUSA-N

Alternative Forms

1. Parent:

   

   ALA4468838

   (1S,3S,9R,13S)-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione

Molecule Features

Natural Product: Yes

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: 332.40

Molecular Weight (Monoisotopic): 332.1624

AlogP: 2.68

#Rotatable Bonds: 1

Polar Surface Area: 69.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.11

CX Basic pKa: ┄

CX LogP: 2.70

CX LogD: 2.70

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: 2.98

References

1. Huang CY, Tseng YJ, Chokkalingam U, Hwang TL, Hsu CH, Dai CF, Sung PJ, Sheu JH..  (2016)  Bioactive Isoprenoid-Derived Natural Products from a Dongsha Atoll Soft Coral Sinularia erecta.,  79  (5): [PMID:27142697] [10.1021/acs.jnatprod.5b01142]

Source

Source(1):

• Scientific Literature