Gambogenic Acid
PubChem CID: 10794070
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| Compound Synonyms | Gambogenic Acid, 173932-75-7, (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid, (Z)-4-((1S,3aR,5S,12aS)-9-((E)-3,7-dimethylocta-2,6-dien-1-yl)-8,10-dihydroxy-2,2-dimethyl-11-(3-methylbut-2-en-1-yl)-4,7-dioxo-1,2,5,7-tetrahydro-1,5-methanofuro[2,3-d]xanthen-3a(4H)-yl)-2-methylbut-2-enoic acid, Gambogenate, (Z)-4-((1S,2S,13S,15R)-7-((2E)-3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo(11.4.1.02,11.02,15.04,9)octadeca-4,6,8,11-tetraen-15-yl)-2-methylbut-2-enoic acid, 4-(7-(3,7-Dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo(11.4.1.0,.0,.0,)octadeca-4,6,8,11-tetraen-15-yl)-2-methylbut-2-enoate, 4-[7-(3,7-Dimethylocta-2,6-dien-1-yl)-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0,.0,.0,]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoate, CHEMBL2205166, HY-N5024, BDBM50256792, s9031, AKOS040759332, CCG-270288, AC-34876, CS-0032096 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., P18031 |
| Iupac Name | (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 7.9 |
| Molecular Formula | C38H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCWNBHCZYXWDOV-VSFMGBBVSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.408 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.727 |
| Compound Name | Gambogenic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 630.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.151795739130435 |
| Inchi | InChI=1S/C38H46O8/c1-20(2)10-9-11-22(5)13-15-25-30(39)26(14-12-21(3)4)33-29(31(25)40)32(41)27-18-24-19-28-36(7,8)46-37(34(24)42,38(27,28)45-33)17-16-23(6)35(43)44/h10,12-13,16,18,24,28,39-40H,9,11,14-15,17,19H2,1-8H3,(H,43,44)/b22-13+,23-16-/t24-,28+,37+,38-/m1/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)C3=C[C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)C/C=C(/C)\C(=O)O)CC=C(C)C)O)/C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitriche Stagnalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Croton Discolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fragaria Chiloensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Millettia Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pteris Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rhizomnium Pseudopunctatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ruscus Hypoglossum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Salix Babylonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Scrophularia Glabrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Toxicodendron Radicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Vernonanthura Discolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Wrightia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all