dammarenediol II
PubChem CID: 10895555
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| Compound Synonyms | Dammarenediol II, Dammarenediol, dammarenediol-II, 14351-29-2, Dammar-24-ene-3beta,20-diol, (20S)-dammar-24-ene-3beta,20-diol, 3beta-Dammar-24-ene-3,20-diol, (20S)-dammarenediol, CHEBI:62416, (3beta)-dammar-24-ene-3,20-diol, dammar-24-ene-20(SS),3beta-diol, 3beta-glucodammar-24-ene-3,20-diol, 8-methyl-18-nor-lanost-24-en-3beta,20-diol, 8-methyl-18-nor-lanost-24-ene-3beta,20-diol, (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, Dammar-24-ene-3,20-diol, (3beta)-, Dammar-24-ene-3b,20-diol, CHEMBL478945, SCHEMBL6702114, Dammar-24-ene-3I2,20-diol, Dammar-24-ene-20(SS),3b-diol, HY-N3677, 3b-Glucodammar-24-ene-3,20-diol, Dammar-24-ene-20(SS),3I2-diol, AKOS032948154, (20S)-Dammar-24-ene-3b,20-diol, FD31054, (20S)-Dammar-24-ene-3I2,20-diol, DA-52300, Dammar-24-ene-3,20-diol, (20S)-, FS-10354, NS00069956, 8-Methyl-18-nor-lanost-24-en-3b,20-diol, 8-Methyl-18-nor-lanost-24-ene-3b,20-diol, 8-Methyl-18-nor-lanost-24-en-3I2,20-diol, C19829, 8-Methyl-18-nor-lanost-24-ene-3I2,20-diol, Q27131867 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | CC=CCC[C@@][C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLHQJXWYMZLQJY-TXNIMPHESA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.507 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.689 |
| Synonyms | (20s)-dammer-24-ene-3beta,20-diol, dammarenediol, dammarenediol ii, dammarenediol iis, dammarenediol-ii, dammarenediol-iis |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | dammarenediol II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 444.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.713612800000001 |
| Inchi | InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C |
| Nring | 4.0 |
| 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 Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dipterocarpus Retusus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Dipterocarpus Turbinatus (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Dryobalanops Sumatrensis (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:ISBN:9788171360536 - 8. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:ISBN:9788185042084 - 9. Outgoing r'ship
FOUND_INto/from Pistacia Terebinthus (Plant) Rel Props:Reference:ISBN:9788185042084 - 10. Outgoing r'ship
FOUND_INto/from Pistacia Vera (Plant) Rel Props:Reference:ISBN:9788185042084 - 11. Outgoing r'ship
FOUND_INto/from Shorea Robusta (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042138