Crambescidic acid
AlkaPlorer ID: AK070574
Synonym: '(+)-Crambescidic acid'
IUPAC Name: None
Structure
SMILES: CC[C@@H]1C=CCC[C@]2(C[C@H]3CC[C@H]4[C@@H](C(=O)OCCCCCCCCCCCCCCCC(=O)O)[C@@]5(CCC[C@H](C)O5)NC(=N2)N34)O1
InChI: InChI=1S/C38H63N3O6/c1-3-31-21-16-17-25-37(47-31)28-30-23-24-32-34(38(26-19-20-29(2)46-38)40-36(39-37)41(30)32)35(44)45-27-18-14-12-10-8-6-4-5-7-9-11-13-15-22-33(42)43/h16,21,29-32,34H,3-15,17-20,22-28H2,1-2H3,(H,39,40)(H,42,43)/t29-,30+,31+,32-,34-,37+,38-/m0/s1
InChIKey: FMCTUMJBUUGELW-UUQLOORJSA-N
Reference
Ptilomycalin D, a Polycyclic Guanidine Alkaloid from the Marine Sponge <i>Monanchora dianchora</i>
PubChem CID: 21778290
LOTUS: LTS0160723
SuperNatural Ⅲ: SN0089390-01
NPASS: NPC100631
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Monanchora unguiculata | Monanchora | Crambeidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 657.9370000000004
TPSA？: 109.69
MolLogP？: 8.014500000000009
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 8800.0 | nM | 10.1021/acs.jnatprod.6b01079 |