Pitipeptolide B
AlkaPlorer ID: AK025804
Synonym: None
IUPAC Name: (3S,6S,9S,13S,19S,22S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-enyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
Structure
SMILES: C=CCCC[C@@H]1OC(=O)CN=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N=C(O)C1(C)C
InChI: InChI=1S/C44H67N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h11,15,17-18,20-21,27-29,31-33,35-37H,1,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31-,32-,33-,35-,36-,37-/m0/s1
InChIKey: WXTNWSNJAHRKRT-XXMTWPQQSA-N
Reference
PubChem CID: 10819182
LOTUS: LTS0260510
SuperNatural Ⅲ: SN0422876-03
NPASS: NPC5620
{NPAtlas: NPA012506
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Lyngbya majuscula | Lyngbya | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 810.046
TPSA？: 190.99
MolLogP？: 6.621700000000007
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Carica papaya | Papain | Activity | nan | None | 10.1021/np000456u |
| Homo sapiens | LoVo | IC50 | 1.95 | ug.mL-1 | 10.1021/np000456u |
| Homo sapiens | Plasminogen | Activity | nan | None | 10.1021/np000456u |
| Homo sapiens | Thrombin | Activity | nan | None | 10.1021/np000456u |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | IZ | 10.0 | mm | 10.1021/np000456u |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | IZ | 15.0 | mm | 10.1021/np000456u |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | IZ | 30.0 | mm | 10.1021/np000456u |
| None | Unchecked | Activity | nan | None | 10.1021/np000456u |
| None | Unchecked | FC | 2.55 | None | 10.1021/np000456u |