Lactucopicrin
PubChem CID: 174880
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| Compound Synonyms | Lactupicrin, Lactucopicrin, 65725-11-3, Lactopicrin, [(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate, Benzeneacetic acid, 4-hydroxy-, 2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,9aalpha,9bbeta))-, Benzeneacetic acid, 4-hydroxy-,(3aR,4S,9aS,9bR)-2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-4-yl ester, C09490, MEGxp0_000597, ACon1_000375, ((3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno(4,5-b)furan-4-yl) 2-(4-hydroxyphenyl)acetate, [(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate, 9-(Hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3ah,4H,5H,7H,9ah,9BH-azuleno(4,5-b)furan-4-yl 2-(4-hydroxyphenyl)acetic acid, 9-(Hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3ah,4H,5H,7H,9ah,9BH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetic acid, Lactupicrin (Standard), CHEBI:6360, SCHEMBL14215977, CHEBI:90275, GTPL12499, HY-N8290R, DTXSID80984273, HY-N8290, AKOS040761962, NCGC00169137-01, DA-54767, MS-27071, CS-0142748, NS00094054, BRD-K08748182-001-01-9, Q27107162, 9-(Hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl (4-hydroxyphenyl)acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CCC2C(C)CCC2C2CC(C)C(C)C12 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)C5=C))))))OC=O)Ccccccc6))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | CC1C(O)OC2C3CCC(O)C3CCC(OC(O)CC3CCCCC3)C12 |
| Classyfire Subclass | 1-hydroxy-2-unsubstituted benzenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C3C=CC(=O)C3=CCC(OC(=O)Cc3ccccc3)C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UMVSOHBRAQTGQI-XGARDCMYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.096 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.207 |
| Synonyms | lactucopicrin, lactupicrin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, CC1=CC(=O)C(=C(C)C)C1, CO, cO |
| Compound Name | Lactucopicrin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8956164000000015 |
| Inchi | InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1 |
| Smiles | CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Lactuca Serriola (Plant) Rel Props:Reference:ISBN:9780387706375 - 4. Outgoing r'ship
FOUND_INto/from Lactuca Virosa (Plant) Rel Props:Reference:ISBN:9780387706375