64421-20-1
AlkaPlorer ID: AK040298
Synonym: None
IUPAC Name: [(5aS,5bR,7aR,11aR,11bS,13R,13aS)-2-[4-[(5aS,5bS,7aR,11aR,11bR,13R,13aR)-13-acetyloxy-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-2-yl]butyl]-5b,8,8,11a,13a-pentamethyl-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-13-yl] acetate
Structure
SMILES: CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)[C@@H]2C=CC3=CN(CCCCN4C=C5C=C[C@H]6[C@@]7(C)CC[C@@H]8C(C)(C)CCC[C@@]8(C)[C@H]7C[C@@H](OC(C)=O)[C@@]6(C)C5=C4)C=C3[C@@]12C
InChI: InChI=1S/C58H84N2O4/c1-37(61)63-49-31-47-53(7)25-15-23-51(3,4)43(53)21-27-55(47,9)45-19-17-39-33-59(35-41(39)57(45,49)11)29-13-14-30-60-34-40-18-20-46-56(10)28-22-44-52(5,6)24-16-26-54(44,8)48(56)32-50(64-38(2)62)58(46,12)42(40)36-60/h17-20,33-36,43-50H,13-16,21-32H2,1-12H3/t43-,44-,45+,46+,47-,48+,49-,50-,53-,54-,55-,56+,57+,58-/m1/s1
InChIKey: DDWMBBUPKZFUBF-VQHOYEKXSA-N
Reference
Molliorin-B, a second scalarin-like pyrroloterpene from the sponge Cacospongia mollior
PubChem CID: 162977078
LOTUS: LTS0122403
SuperNatural Ⅲ: SN0063192-04
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Cacospongia mollior | Cacospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 873.3199999999995
TPSA？: 62.46
MolLogP？: 13.739999999999975
Number of H-Donors: 0
Number of H-Acceptors: 6
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|