SCS-C003897
dysiarenone
Pathway: Terpenoids
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
Dysidea arenaria
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Dysideidae
Genus
Dysidea
Species
Dysidea arenaria
Xisha Islands
DOI:
10.1021/acs.orglett.8b01148
· Organic Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
624.9 Da
Threshold ≤ 500
ALogP
9.45
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C42H56O4
Molecular Weight:
624.9060 Da
SMILES:
CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc4c3O[C@@]3(O)C=CC(=O)[C@@H]4[C@@]34C[C@]3(C)[C@@H](C)CC[C@]5(C)C(C)=CC[C@H]4[C@@H]35)[C@@H](C)CC[C@]12C
InChIKey:
SGEUFSCDWAIPDD-SQWPKWKYSA-N
InChI:
InChI=1S/C42H56O4/c1-24-10-9-11-33-37(24,5)17-14-26(3)39(33,7)22-28-20-29(43)21-30-34-32(44)16-19-42(45,46-35(28)30)41(34)23-40(8)27(4)15-18-38(6)25(2)12-13-31(41)36(38)40/h10,12,16,19-21,26-27,31,33-34,36,43,45H,9,11,13-15,17-18,22-23H2,1-8H3/t26-,27-,31-,33+,34+,36+,37+,38+,39+,40+,41-,42-/m0/s1
Calculated Properties
ALogP:
9.452 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
8
(1 aromatic)
Chiral Centers:
12
Fsp³:
0.6905 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003897
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.