Hydrocotarnine
PubChem CID: 3646
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| Compound Synonyms | Hydrocotarnine, 550-10-7, Hydrocotarnin, 4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline, 4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline, UNII-G22L6JNE61, G22L6JNE61, 4-Methoxy-6-methyl-5,6,7,8-tetrahydro-1,3-dioxolo(4,5-g)isoquinoline, 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline, EINECS 208-978-2, MFCD00868501, HYDROCOTARNINE [MI], BRN 0017283, 1,3-DIOXOLO(4,5-g)ISOQUINOLINE, 5,6,7,8-TETRAHYDRO-4-METHOXY-6-METHYL-, HYDROCOTARNINE [WHO-DD], DTXSID60203535, 1,3-Dioxolo[4,5-g]isoquinoline, 5,6,7,8-tetrahydro-4-methoxy-6-methyl-, 4-27-00-06395 (Beilstein Handbook Reference), 5,6,7,8-Tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinoline, Hydrocotarnine hydrochloride (JP15), 8-methoxy-5,6-methylenedioxy-2-methyl-1,2,3,4-tetrahydroisoquinoline, 1,2,3,4-Tetrahydro-8-methoxy-2-methyl-6,7-methylenedioxyisoquinoline, 1,2,3,4-Tetrahydro-8-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinoline, 9CI, 5,6,7,8-Tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinoline, NCGC00016666-01, CAS-5985-00-2, 4-methoxy-6-methyl-2H,5H,6H,7H,8H-(1,3)dioxolo(4,5-g)isoquinoline, 4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline, 4-methoxy-6-methyl-7,8-dihydro-5H-(1,3)dioxolo(4,5-g)isoquinoline, 1,2,3,4-Tetrahydro-8-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinoline, 9ci, Spectrum_000366, SpecPlus_000929, Prestwick0_000605, Prestwick1_000605, Prestwick2_000605, Prestwick3_000605, Spectrum2_001393, Spectrum3_001433, Spectrum4_001851, Spectrum5_000382, BSPBio_000510, BSPBio_002504, BSPBio_003166, KBioGR_002283, KBioSS_000846, DivK1c_007025, SCHEMBL680035, SPBio_001406, SPBio_002729, BPBio1_000562, CHEMBL1606295, CHEBI:92664, KBio1_001969, KBio2_000846, KBio2_003414, KBio2_005982, KBio3_002386, DTXCID90126026, AAA55010, BBL029075, STK802005, AKOS005068108, HY-W176629, SDCCGMLS-0066725.P001, NCGC00016666-02, NCGC00016666-03, NCGC00016666-04, DA-64317, VS-09097, AB00053339, CS-0237743, NS00033220, EN300-186673, BRD-K37447567-001-01-8, BRD-K37447567-004-05-3, Q27164371, Z1824565757, 8-methoxy-2-methyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisoquinoline, 4-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinoline, 208-978-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | COccCNC)CCc6ccc%10OCO5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Description | Alkaloid from opium (Papaver somniferum). |
| Scaffold Graph Node Level | C1CC2CC3OCOC3CC2CN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10635, P05177, Q9NPD5, Q9Y6L6, n.a. |
| Iupac Name | 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob | 1.0 |
| Class | Tetrahydroisoquinolines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT110, NPT208 |
| Xlogp | 1.6 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H15NO3 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)CNCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXANNZJIZQTCBP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -4.841 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.406 |
| Synonyms | 1,2,3,4-Tetrahydro-8-methoxy-2-methyl-6,7-methylenedioxyisoquinoline, 1,2,3,4-Tetrahydro-8-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinoline, 9CI, Hydrocotarnin, Hydrocotarnine hydrochloride, Hydrocotarnine hydrochloride (JP15), Hydrocotarnine hydrobromide, Hydrocotarnine hydrochloride monohydrate, 1,2,3,4-tetrahydro-8-Methoxy-2-methyl-6,7-methylenedioxyisoquinoline, 1,2,3,4-tetrahydro-8-Methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinoline, 9ci, Hydrocotarnine, hydrocotarnine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c1cOCO1, cOC |
| Compound Name | Hydrocotarnine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 221.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 221.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.4249367999999993 |
| Inchi | InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3 |
| Smiles | CN1CCC2=CC3=C(C(=C2C1)OC)OCO3 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetrahydroisoquinolines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Papaver Sommiferum (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all