delta9-Tetrahydrocannabinolic acid
PubChem CID: 98523
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| Compound Synonyms | delta(9)-Tetrahydrocannabinolic acid, 23978-85-0, 9-Carboxy-thc, THCA-A, 9-Carboxy-delta(9)-thc, Thc-9-cooh, Delta9-tetrahydrocannabinolic acid, CHEBI:67078, UNII-EJ6CZV0K5Y, EJ6CZV0K5Y, (6ar,10ar)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6h-benzo[c]chromene-2-carboxylic acid, 6H-Dibenzo(b,d)pyran-2-carboxylic acid, 6a,7,8,10a-tetrahydro-1-hydroxy-6,6,9-trimethyl-3-pentyl-, (6aR,10aR)-, DTXSID30178701, Delta-9-Tetrahydrocannabinolic acid, delta9-tetrahydrocannabinolic acid A, (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid, DELTA-9-TETRAHYDROCANNABINOLIC ACID A, 6H-Dibenzo(b,d)pyran-2-carboxylic acid, 6abeta,7,8,10a-tetrahydro-1-hydroxy-6,6,9-trimethyl-3-pentyl-, (6aR-trans)-, Delta9-tetrahydrocannabinolate, THCA-A compound, 6H-DIBENZO(B,D)PYRAN-2-CARBOXYLIC ACID, 6A,7,8,10A-TETRAHYDRO-1-HYDROXY-6,6,9-TRIMETHYL-3-PENTYL-, (6AR-TRANS)-, (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo(c)chromene-2-carboxylic acid, CHEMBL465718, SCHEMBL6856735, GTPL11091, THCA-A, 1mg/ml in Isopropanol, DTXCID50101192, delta 9-Tetrahydrocannabinolic Acid A (THCA-A) 1000 microg/mL in Acetonitrile, delta-Tetrahydrocannabinolic acid A, BDBM50532210, delta 9-Tetrahydrocannabinolic acid A, FS-7437, FT172546, .DELTA.9-TETRAHYDROCANNABINOLIC ACID, NS00076626, C21903, delta9-TETRAHYDROCANNABINOLCARBOXYLIC ACID, (-)-delta9-TRANS-TETRAHYDROCANNABINOLIC ACID, .DELTA.9-TETRAHYDROCANNABINOLCARBOXYLIC ACID, Q7706541, DELTA(9)-TETRAHYDROCANNABINOLIC ACID [WHO-DD], (-)-.DELTA.9-TRANS-TETRAHYDROCANNABINOLIC ACID, Delta9-Tetrahydrocannabinolic acid A, analytical standard, Delta9-Tetrahydrocannabinolic acid 250 microg/mL in Acetonitrile, II-NOR-9-TETRAHYDROCANNABINOL-9-CARBOXYL IC ACID (THC-COOH) (5, (6ar,10ar)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo [c]chromene-2-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Cannabinoids |
| Deep Smiles | CCCCCcccOCC)C)[C@H][C@H]c6cc%10C=O)O)))O)))C=CCC6))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2C(C1)COC1CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P97612, Q9Y4D2, P34972, P21554, Q02083 |
| Iupac Name | (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT2982, NPT1287, NPT232 |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O4 |
| Scaffold Graph Node Bond Level | C1=CC2c3ccccc3OCC2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCONUSSAWGCZMV-HZPDHXFCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.458 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.685 |
| Synonyms | tetrahydrocannabinolic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, cC(=O)O, cO, cOC |
| Compound Name | delta9-Tetrahydrocannabinolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.344832830769231 |
| Inchi | InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1 |
| Smiles | CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all