Molecule ID: 70788959

IUPAC Name: 10,15-dihydroxy-2,4,7,17-tetramethyl-13,20-dioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),4,9,14,16,18-hexaene-6,8,11-trione

Description: The molecule is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 4 and 7, and by methyl groups at the 2, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with a soil-dwelling actinomycete. It has a role as an EC 3.4.22.38 (cathepsin K) inhibitor and a fungal metabolite. It is a polyketide, a member of phenols and an organic heteropentacyclic compound.

SMILES: CC1=CC(=O)C2(C)C(=O)C3=C(O)C(=O)C4=C(Oc5cc(C)cc(O)c5O4)C3(C)C12

SELFIES: [C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring1][N][C][Ring2][Ring1][C][Branch1][C][C][C][Ring2][Ring1][N][Ring2][Ring1][Branch2]

InChI: InChI=1S/C22H18O7/c1-8-5-10(23)16-11(6-8)28-20-17(29-16)15(26)14(25)13-19(27)21(3)12(24)7-9(2)18(21)22(13,20)4/h5-7,18,23,25H,1-4H3

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 2.8