Genipin
PubChem CID: 442424
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| Compound Synonyms | Genipin, 6902-77-8, (+)-Genipin, 1,4a,5,7a-Tetrahydro-1-hydroxy-7-(hydroxymethyl)-cyclopenta(c)pyran-4-carboxylic acid methyl ester, UNII-A3V2NE52YG, A3V2NE52YG, CHEBI:5298, methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, MFCD00888600, ST080860, DTXSID30894999, C09780, methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate, (1R,4aS,7aS)-methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1,4A,5,7A-TETRAHYDRO-1-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, (1R,4AS,7AS)-, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1,4A,5,7A-TETRAHYDRO-1-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, (1R-(1.ALPHA.,4A.ALPHA.,7A.ALPHA.))-, Cyclopenta(c)pyran-4-carboxylic acid, 1,4a-alpha,5,7a-alpha-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1,4A.ALPHA.,5,7A.ALPHA.-TETRAHYDRO-1-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, [1R-(1.alpha.,4a.alpha.,7a.alpha.)]-, Cyclopenta[c]pyran-4-carboxylic acid, 1,4a.alpha.,5,7a.alpha.-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, Methyl (1S,2R,6S)-2-Hydroxy-9-(hydroxymethyl)-3-oxabicyclo[4.3.0]nona-4,8-diene-5-carboxylate, AC1L9CSN, methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylate, Genipin (Standard), SureCN34249, SCHEMBL34249, MLS006010198, CHEMBL459016, DTXCID601324556, HMS3261H13, EX-A4263, Tox21_500516, BDBM50565452, Genipin, >=98% (HPLC), powder, HY-17389R, s2412, AKOS015851487, AC-8847, BCP9000722, CCG-221820, CS-1096, FG30976, LP00516, SDCCGSBI-0633724.P001, NCGC00186010-01, NCGC00186010-03, NCGC00186010-10, NCGC00261201-01, AS-18947, HY-17389, SMR001456266, G0458, NS00097440, AB01566854_01, EN300-7409283, Q1463401, BRD-K28824103-001-02-8, BRD-K28824103-001-04-4, Genipin is known as an aglycone dervied from Geniposide., Z2044761865, (1R,4aS,7aS)-1-Hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-4-carboxylic acid methyl ester, 1202641-87-9, 636-196-5, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1,4A,5,7A-TETRAHYDRO-1-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, (1R-(1ALPHA,4AALPHA,7AALPHA))-, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1,4AALPHA,5,7AALPHA-TETRAHYDRO-1-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methylester, (1R,4aS,7aS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | COC=O)C=CO[C@H][C@H][C@@H]6CC=C5CO)))))))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCOCC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | O89049, P15289, n.a., P0DTD1, P18031, P17706, Q06124 |
| Iupac Name | methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O5 |
| Scaffold Graph Node Bond Level | C1=CC2COC=CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZKVWQKMDGGDSV-BCMRRPTOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -0.923 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.104 |
| Synonyms | genipin |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CO, COC(=O)C1=CO[C@@H](O)CC1 |
| Compound Name | Genipin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 226.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.5721135999999998 |
| Inchi | InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Datura Innoxia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19817121 - 2. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Genipa Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lamium Album (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15467199 - 7. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19817121