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- ChemComp-XYV: prostratin -

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Basic information

EntryDatabase: PDB chemical components / ID: XYV
NameName: prostratin
Synonyms: 12-deoxyphorbol-13-acetate; (1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate
Commentantivirus*YM

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Chemical information

Composition
Formula: C22H30O6 / Number of atoms: 58 / Formula weight: 390.47 / Formal charge: 0
Others

7lcb

Type: non-polymer / PDB classification: HETAIN / Three letter code: XYV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LCB
History
Create componentJan 20, 2021
Modify synonymsMar 13, 2021
Initial releaseMay 4, 2022
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C12(C4C(CC(CO)=CC1C3C(CC2C)(C3(C)C)OC(=O)C)(C(C(=C4)C)=O)O)O
CACTVS 3.385C[CH]1C[C]2(OC(C)=O)[CH]([CH]3C=C(CO)C[C]4(O)[CH](C=C(C)C4=O)[C]13O)C2(C)C
OpenEye OEToolkits 2.0.7CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C

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InChI

InChI 1.03InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1

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InChIKey

InChI 1.03BOJKFRKNLSCGHY-HXGSDTCMSA-N

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PDB entries

Showing all 1 items

PDB-7lcb:
C1B domain of Protein kinase C in complex with prostratin and phosphatidylcholine

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