Phakellistatin 12
AlkaPlorer ID: AK056101
Synonym: None
IUPAC Name: (3S,9S,12S,15S,21S,27S,30S,33S,36S,39S)-33-benzyl-9,36-bis[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C60H86N10O12/c1-8-35(5)48-55(77)62-42(32-38-17-11-10-12-18-38)52(74)66-50(37(7)71)56(78)63-43(31-34(3)4)57(79)69-29-15-21-46(69)58(80)67-27-13-19-44(67)53(75)61-41(33-39-23-25-40(72)26-24-39)51(73)65-49(36(6)9-2)60(82)70-30-16-22-47(70)59(81)68-28-14-20-45(68)54(76)64-48/h10-12,17-18,23-26,34-37,41-50,71-72H,8-9,13-16,19-22,27-33H2,1-7H3,(H,61,75)(H,62,77)(H,63,78)(H,64,76)(H,65,73)(H,66,74)/t35-,36-,37+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKey: AVIDVWPKZDUQCE-HVZWLOKRSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Phakellia | Axinellidae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1139.4060000000002
TPSA？: 317.23999999999995
MolLogP？: 6.624700000000011
Number of H-Donors: 8
Number of H-Acceptors: 12
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | P388 | ED50 | 2.8 | ug ml-1 | 10.1016/s0960-894x(02)01054-5 |
| Mus musculus | P388 | ED50 | 2.8 | ug ml-1 | 10.1021/np070648q |