(4R,5R,6S,8R,9R,10S,16R,23S,13E)-8,23-Dihydroxy-23,6-epoxylabd-13(14),17(18)-dien-16,19-olide

ID: ALA4643835

Chembl Id: CHEMBL4643835

PubChem CID: 156017475

Max Phase: Preclinical

Molecular Formula: C25H38O5

Molecular Weight: 418.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=CC(=O)O[C@@H]1C/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@]3(C)C(O)O[C@@H](C[C@@]1(C)O)[C@H]23

Standard InChI:  InChI=1S/C25H38O5/c1-15(7-9-17-16(2)13-20(26)29-17)8-10-19-23(3)11-6-12-24(4)21(23)18(30-22(24)27)14-25(19,5)28/h7,13,17-19,21-22,27-28H,6,8-12,14H2,1-5H3/b15-7+/t17-,18+,19-,21-,22?,23-,24-,25-/m1/s1

Standard InChI Key:  NNTKRQBPHDYGJM-NSNBSUCCSA-N

Alternative Forms

1. Parent:

   

   ALA4643835

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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: 418.57

Molecular Weight (Monoisotopic): 418.2719

AlogP: 4.28

#Rotatable Bonds: 5

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.67

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: 3.06

References

1. Bisio A, Schito AM, Pedrelli F, Danton O, Reinhardt JK, Poli G, Tuccinardi T, Bürgi T, De Riccardis F, Giacomini M, Calzia D, Panfoli I, Schito GC, Hamburger M, De Tommasi N..  (2020)  Antibacterial and ATP Synthesis Modulating Compounds from Salvia tingitana.,  83  (4): [PMID:32182064] [10.1021/acs.jnatprod.9b01024]

Source

Source(1):

• Scientific Literature