114216-85-2
AlkaPlorer ID: AK025093
Synonym: None
IUPAC Name: (4aS,7R,8S,8aS)-4,4,7,8-tetramethyl-8-[3-methyl-5-(3-methyl-6-methyliminopurin-7-yl)pent-3-enyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol
Structure
SMILES: CN=C1N=CN(C)C2=C1N(CC=C(C)CC[C@@]1(C)[C@H](C)CC[C@]3(O)[C@H]1CCCC3(C)C)C=N2
InChI: InChI=1S/C27H43N5O/c1-19(12-16-32-18-30-24-22(32)23(28-6)29-17-31(24)7)10-14-26(5)20(2)11-15-27(33)21(26)9-8-13-25(27,3)4/h12,17-18,20-21,33H,8-11,13-16H2,1-7H3/t20-,21+,26+,27+/m1/s1
InChIKey: YVDWEKJDGYJOJU-OTOHDBPVSA-N
Reference
Biologically active metabolites from <i>Agelas</i> <i>mauritiana</i>
PubChem CID: 162955610
LOTUS: LTS0020700
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Agelas mauritiana | Agelas | Agelasidae | Agelasida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 453.6750000000003
TPSA？: 68.23
MolLogP？: 5.020400000000005
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|