ID: ALA3982631

Max Phase: Preclinical

Molecular Formula: C28H40O6

Molecular Weight: 472.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(=O)c1c(O)c(C=O)c(O)c(C[C@@]2(C)CC[C@H]3C2=C[C@H](C(C)(C)O)CC[C@H]3C)c1O

Standard InChI:  InChI=1S/C28H40O6/c1-15(2)11-22(30)23-25(32)19(24(31)20(14-29)26(23)33)13-28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12,14-18,31-34H,7-11,13H2,1-6H3/t16-,17-,18-,28-/m1/s1

Standard InChI Key:  NXNQVNKHOYJNKQ-PHZDQSEESA-N

Molecule Features

Natural Product: No

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: 472.62

Molecular Weight (Monoisotopic): 472.2825

AlogP: 5.55

#Rotatable Bonds: 7

Polar Surface Area: 115.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.07

CX Basic pKa:

CX LogP: 7.73

CX LogD: 7.20

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: 2.12

References

1. Yu Y, Gan LS, Yang SP, Sheng L, Liu QF, Chen SN, Li J, Yue JM..  (2016)  Eucarobustols A-I, Conjugates of Sesquiterpenoids and Acylphloroglucinols from Eucalyptus robusta.,  79  (5): [PMID:27142786] [10.1021/acs.jnatprod.6b00090]

2. Qin XJ, Jin LY, Yu Q, Liu H, Khan A, Yan H, Hao XJ, An LK, Liu HY..  (2018)  Eucalypglobulusals A-J, Formyl-Phloroglucinol-Terpene Meroterpenoids from Eucalyptus globulus Fruits.,  81  (12): [PMID:30543429] [10.1021/acs.jnatprod.8b00430]

Source

Source(1):

• Scientific Literature