ID: ALA4062792

Max Phase: Preclinical

Molecular Formula: C26H36O5

Molecular Weight: 428.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)/C=C/c1c(CO)cc(O)c2c1O[C@]1(C2)[C@H](C)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]21C

Standard InChI:  InChI=1S/C26H36O5/c1-15-6-9-21-24(3,4)22(30)10-11-25(21,5)26(15)13-19-20(29)12-17(14-27)18(23(19)31-26)8-7-16(2)28/h7-8,12,15,21-22,27,29-30H,6,9-11,13-14H2,1-5H3/b8-7+/t15-,21+,22-,25+,26-/m1/s1

Standard InChI Key:  WHSVMLKIVYFFBS-DTCCPBINSA-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: 428.57

Molecular Weight (Monoisotopic): 428.2563

AlogP: 4.39

#Rotatable Bonds: 3

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.18

CX Basic pKa:

CX LogP: 4.18

CX LogD: 4.17

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: 2.78

References

1. Kim JW, Ko SK, Kim HM, Kim GH, Son S, Kim GS, Hwang GJ, Jeon ES, Shin KS, Ryoo IJ, Hong YS, Oh H, Lee KH, Soung NK, Hashizume D, Nogawa T, Takahashi S, Kim BY, Osada H, Jang JH, Ahn JS..  (2016)  Stachybotrysin, an Osteoclast Differentiation Inhibitor from the Marine-Derived Fungus Stachybotrys sp. KCB13F013.,  79  (10): [PMID:27726391] [10.1021/acs.jnatprod.6b00641]

2. Zhao J, Feng J, Tan Z, Liu J, Zhao J, Chen R, Xie K, Zhang D, Li Y, Yu L, Chen X, Dai J..  (2017)  Stachybotrysins A-G, Phenylspirodrimane Derivatives from the Fungus Stachybotrys chartarum.,  80  (6): [PMID:28530828] [10.1021/acs.jnatprod.7b00014]

Source

Source(1):

• Scientific Literature