ID: ALA3581364

Max Phase: Preclinical

Molecular Formula: C17H24O6

Molecular Weight: 324.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H]1C[C@@H](O)[C@@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@@H]2[C@H]1C

Standard InChI:  InChI=1S/C17H24O6/c1-8-11-5-12-9(2)15(20)23-17(12,21)7-16(11,4)14(19)6-13(8)22-10(3)18/h8,11,13-14,19,21H,5-7H2,1-4H3/t8-,11-,13+,14-,16+,17-/m1/s1

Standard InChI Key:  GIBGTMIKVMTTHM-BYTXZFODSA-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: 324.37

Molecular Weight (Monoisotopic): 324.1573

AlogP: 1.30

#Rotatable Bonds: 1

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.25

CX Basic pKa:

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: 2.94

References

1. Gao C, Han L, Zheng D, Jin H, Gai C, Wang J, Zhang H, Zhang L, Fu H..  (2015)  Dimeric Abietane Diterpenoids and Sesquiterpenoid Lactones from Teucrium viscidum.,  78  (4): [PMID:25739048] [10.1021/np500746n]

2. Jang HJ, Lee S, Lee SJ, Lim HJ, Jung K, Kim YH, Lee SW, Rho MC..  (2017)  Anti-inflammatory Activity of Eudesmane-Type Sesquiterpenoids from Salvia plebeia.,  80  (10): [PMID:28960981] [10.1021/acs.jnatprod.7b00326]

3. Nhoek P, Chae HS, Kim YM, Pel P, Huh J, Kim HW, Choi YH, Lee K, Chin YW..  (2021)  Sesquiterpenoids from the Aerial Parts of Salvia plebeia with Inhibitory Activities on Proprotein Convertase Subtilisin/Kexin Type 9 Expression.,  84  (2.0): [PMID:33567826] [10.1021/acs.jnatprod.0c00829]

Source

Source(1):

• Scientific Literature