ID: ALA520577

Max Phase: Preclinical

Molecular Formula: C29H44O7

Molecular Weight: 504.66

Molecule Type: Small molecule

Representations

Synonyms (1): sagittine E
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]2OC(C)=O)C1

Standard InChI:  InChI=1S/C29H44O7/c1-7-27(4)13-14-29(6)20(15-27)10-11-21-22(29)9-8-12-28(21,5)17-34-26-25(35-19(3)31)24(32)23(36-26)16-33-18(2)30/h7,11,20,22-26,32H,1,8-10,12-17H2,2-6H3/t20-,22-,23-,24-,25+,26+,27-,28+,29-/m0/s1

Standard InChI Key:  OCJCDEIWDLGIQG-PIKHAZSCSA-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: 504.66

Molecular Weight (Monoisotopic): 504.3087

AlogP: 4.72

#Rotatable Bonds: 7

Polar Surface Area: 91.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.95

CX Basic pKa:

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.40

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