Methyl betulinate
PubChem CID: 73493
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| Compound Synonyms | Betulinic acid methyl ester, METHYL BETULINATE, 2259-06-5, betulinic acid methylester, CHEMBL295602, methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate, NSC152532, betulinate, Methyl, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate, Methyl 3-hydroxylup-20(29)-en-28-oate, MFCD00017379, 28-O-Methylbetulinic Acid, SCHEMBL2421615, Lup-20(29)-en-28-oic acid, 3-hydroxy-, methyl ester, (3.beta.)-, CHEBI:184030, HY-N6587, EINECS 218-857-6, BDBM50240501, AKOS027381477, FB66104, NSC 152532, CS-0034288, NS00049164, Methyl 3beta-Hydroxylup-20(29)-en-28-oate, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-Hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-icosahydro-cyclopenta[a]chrysene-3a-carboxylic acid methyl ester, methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | COC=O)[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6C)C))O))))))))))))C=C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | Q8TDU6, Q96RI1, n.a., P10845, P00921 |
| Iupac Name | methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT540 |
| Xlogp | 8.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H50O3 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNZIMRUZBOZIBC-JVRMVBBZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9032258064516128 |
| Logs | -6.012 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.571 |
| Synonyms | me-betulinate, methyl betulinate |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO, COC(C)=O |
| Compound Name | Methyl betulinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 470.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.934475600000001 |
| Inchi | InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abutilon Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angylocalyx Oligophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Baccaurea Ramiflora (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Callicarpa Arborea (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Dioscorea Tenuipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Diospyros Discolor (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Euptelea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hedera Rhombea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Syzygium Samarangense (Plant) Rel Props:Reference:ISBN:9788185042053 - 12. Outgoing r'ship
FOUND_INto/from Tricalysia Okelensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Vernicia Montana (Plant) Rel Props:Source_db:npass_chem_all