crambescidin 800
AlkaPlorer ID: AK015180
Synonym: '', '135257-46-4', 'Crambescidin 800'
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)N(CCCN)C[C@@H](O)CCN)[C@]5(CCC[C@@H](C)O5)N=C(N2)N34)O1
InChI: InChI=1S/C45H80N6O6/c1-3-38-22-16-17-27-44(57-38)33-36-24-25-39-41(45(28-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-40(53)50(31-20-29-46)34-37(52)26-30-47/h16,22,35-39,41,52H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49)/t35-,36+,37+,38+,39-,41-,44+,45-/m1/s1
InChIKey: PPZWAJHYVRKUKB-BPXWMNIUSA-N
Reference
Novel Alkaloids from the Sponge Batzella sp.: Inhibitors of HIV gp120-Human CD4 Binding
PubChem CID: 53325673
LOTUS: LTS0205717
SuperNatural Ⅲ: SN0292114-01
NPASS: NPC53756
Source
Properties Information
Molecule Weight: 801.1709999999999
TPSA？: 164.97000000000003
MolLogP？: 6.817000000000007
Number of H-Donors: 4
Number of H-Acceptors: 11
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 40.0 | nM | 10.1016/j.bmc.2017.03.015 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC90 | 120.0 | nM | 10.1016/j.bmc.2017.03.015 |