ID: ALA482046

Max Phase: Preclinical

Molecular Formula: C25H40O5

Molecular Weight: 420.59

Molecule Type: Small molecule

Representations

Synonyms (1): sagittine B
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CCC[C@]3(C)CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C1

Standard InChI:  InChI=1S/C25H40O5/c1-5-23(2)11-12-25(4)16(13-23)8-9-17-18(25)7-6-10-24(17,3)15-29-22-21(28)20(27)19(14-26)30-22/h5,9,16,18-22,26-28H,1,6-8,10-15H2,2-4H3/t16-,18-,19-,20-,21+,22+,23-,24+,25-/m0/s1

Standard InChI Key:  VNFVCQOGUQDMEA-RGIBMUORSA-N

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

Properties

Molecular Weight: 420.59

Molecular Weight (Monoisotopic): 420.2876

AlogP: 3.58

#Rotatable Bonds: 5

Polar Surface Area: 79.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.28

CX Basic pKa:

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: 3.23

References

1. Liu XT, Pan Q, Shi Y, Williams ID, Sung HH, Zhang Q, Liang JY, Ip NY, Min ZD..  (2006)  ent-rosane and labdane diterpenoids from Sagittaria sagittifolia and their antibacterial activity against three oral pathogens.,  69  (2): [PMID:16499326] [10.1021/np050479e]

Source

Source(1):

• Scientific Literature