SCS-C002477
junceol E
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Briarane diterpenoids
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
Dichotella fragilis
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Dichotella
Species
Dichotella fragilis
Meishan Bay
Journal of Qingdao Agricultural University(Natural Science), 2015, 32(1): 57-61.
Drug-likeness (Lipinski Ro5)
Molecular Weight
578.7 Da
Threshold ≤ 500
ALogP
2.96
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
11
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C30H42O11
Molecular Weight:
578.6550 Da
SMILES:
C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)C(C)C)C[C@@H](OC(C)=O)/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12
InChIKey:
FDQPXZWPZODEBO-SPQLZRPVSA-N
InChI:
InChI=1S/C30H42O11/c1-14(2)27(34)40-23-13-21(37-18(6)31)16(4)12-24-30(36,17(5)28(35)41-24)26(39-20(8)33)25-15(3)10-11-22(29(23,25)9)38-19(7)32/h12,14,17,21-26,36H,3,10-11,13H2,1-2,4-9H3/b16-12-/t17-,21+,22-,23-,24-,25+,26-,29+,30-/m0/s1
Calculated Properties
ALogP:
2.964 lipophilicity
TPSA:
151.73 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
11
Rotatable Bonds:
5
Ring Count:
3
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002477
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Briarane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.