SCS-C002555
Chrodrimanin M
Pathway: Terpenoids
Superclass: Meroterpenoids | Sesquiterpenoids
Class: Drimane sesquiterpenoids | Tetraketide meroterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Haikou Bay
DOI:
10.1021/acs.jnatprod.6b01061
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
446.5 Da
Threshold ≤ 500
ALogP
2.34
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C25H34O7
Molecular Weight:
446.5400 Da
SMILES:
C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@]1(C)[C@@H](C3)[C@@]2(C)[C@@H](O)C[C@H](O)C(C)(C)[C@@H]2C[C@@H]1O
InChIKey:
IUIGVEPUMGGBCD-RQBXVHKDSA-N
InChI:
InChI=1S/C25H34O7/c1-11-6-13-12-7-17-24(4)16(23(2,3)18(27)10-19(24)28)9-20(29)25(17,5)32-15(12)8-14(26)21(13)22(30)31-11/h8,11,16-20,26-29H,6-7,9-10H2,1-5H3/t11-,16+,17+,18+,19+,20+,24+,25-/m1/s1
Calculated Properties
ALogP:
2.342 lipophilicity
TPSA:
116.45 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
0
Ring Count:
5
(1 aromatic)
Chiral Centers:
8
Fsp³:
0.7200 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002555
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
Sesquiterpenoids
NPClassifier Class:
Drimane sesquiterpenoids
Tetraketide meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.