SCS-C006960
Ircindrimane C
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
Class: Tetraketide meroterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Ircinia sp.
(marine sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Irciniidae
Genus
Ircinia
Species
Ircinia sp.
South China Sea
DOI:
10.1016/j.phytochem.2025.114491
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
360.5 Da
Threshold ≤ 500
ALogP
5.04
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H32O4
Molecular Weight:
360.4940 Da
SMILES:
COc1c(O)c(O)cc2c1O[C@]1(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]1C2
InChIKey:
UYLNJNMKIQYWRU-LYZACZEUSA-N
InChI:
InChI=1S/C22H32O4/c1-20(2)8-6-9-21(3)15(20)7-10-22(4)16(21)12-13-11-14(23)17(24)19(25-5)18(13)26-22/h11,15-16,23-24H,6-10,12H2,1-5H3/t15-,16+,21+,22-/m1/s1
Calculated Properties
ALogP:
5.043 lipophilicity
TPSA:
58.92 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
4
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.7273 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006960
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Tetraketide meroterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.