ID: ALA481066

Max Phase: Preclinical

Molecular Formula: C27H42O6

Molecular Weight: 462.63

Molecule Type: Small molecule

Representations

Synonyms (1): sagittine C
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](COC(C)=O)[C@H](O)[C@H]2O)C1

Standard InChI:  InChI=1S/C27H42O6/c1-6-25(3)12-13-27(5)18(14-25)9-10-19-20(27)8-7-11-26(19,4)16-32-24-23(30)22(29)21(33-24)15-31-17(2)28/h6,10,18,20-24,29-30H,1,7-9,11-16H2,2-5H3/t18-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1

Standard InChI Key:  PTURMPOJGSCRLC-WJSBELDJSA-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: 462.63

Molecular Weight (Monoisotopic): 462.2981

AlogP: 4.15

#Rotatable Bonds: 6

Polar Surface Area: 85.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.28

CX Basic pKa:

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: 3.08

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