Montanin
PubChem CID: 442060
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| Compound Synonyms | Montanin, C09135, NSC-282158, (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one, 66583-55-9, AC1L9C6N, (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-5-one, 33,34-Dinorhuratoxin, 22,23,24,25-tetrahydro-, CHEBI:6989, DTXSID30985179, Q27107381, 5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(prop-1-en-2-yl)-2-undecyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CC1CC1C1C3CC4CC3CCC21C4 |
| Np Classifier Class | Daphnane diterpenoids |
| Deep Smiles | CCCCCCCCCCCCO[C@H][C@@]O5)C[C@H][C@@]O8)[C@H]6[C@@H]O[C@@]3[C@H][C@][C@H]8C=CC5=O))C))))O))O))CO)))))))C)))C=C)C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CC1OC1C1C3OC4OC3CCC21O4 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H48O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C1CC1OC1C1C3OC4OC3CCC21O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNFRINMTRPQQLE-JQWAAABSSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.84375 |
| Logs | -4.264 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.181 |
| Synonyms | montanin |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC1(OC)OCCO1, CC1=CCCC1=O, CO, C[C@]1(C)O[C@H]1C |
| Compound Name | Montanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 560.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.052513600000003 |
| Inchi | InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1 |
| Smiles | CCCCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Roxbugiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baliospermum Montanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Baliospermum Solanifolium (Plant) Rel Props:Reference:ISBN:9788171360536 - 4. Outgoing r'ship
FOUND_INto/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all