Uvaol
PubChem CID: 92802
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| Compound Synonyms | Uvaol, 545-46-0, Urs-12-ene-3beta,28-diol, Urs-12-ene-3,28-diol, Urs-12-ene-3,28-diol, (3b)-, UNII-W599R31ROT, UVALOL, W599R31ROT, EINECS 208-888-3, (3beta)-Urs-12-ene-3,28-diol, MFCD00009620, NSC 159627, CHEMBL399873, (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol, CHEBI:67894, 3,28-DIHYDROXYURS-12-ENE, NSC-159627, (3.beta.)-Urs-12-ene-3,28-diol, URS-12-EN-3.BETA.,28-DIOL, URS-12-ENE-3.BETA.,28-DIOL, 3.BETA.,28-DIHYDROXYURS-12-ENE, (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol, (3ss)-Urs-12-ene-3,28-diol, 3,28-Dixydroxyurs-12-ene, 3ss,28-Dihydroxyurs-12-ene, Uvalol, Urs-12-ene-3,28-diol, (3.beta.)-, Uvaol (AS), Uvaol, >=95%, SCHEMBL337913, Urs-12-ene-3 beta,28-diol, BCBcMAP01_000233, 3beta,28-Dihydroxy-ursa-12-en, XUARCIYIVXVTAE-ZAPOICBTSA-N, 3-beta,28-Dihydroxy-urs-12-ene, HY-N1109, BDBM50218196, s9551, (3 beta)-urs-12-ene-3,28-diol, URS-12-EN-3BETA,28-DIOL, AKOS016036269, FU66007, 3BETA,28-DIHYDROXYURS-12-ENE, SMP1_000309, AS-84026, DA-68511, Urs-12-ene-3,28-diol, (3.beta.), 1ST001408, CS-0016397, NS00043850, SR-05000002219, SR-05000002219-2, Q27136369, (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14bR)-8a-Hydroxymethyl-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-picen-3-ol |
|---|---|
| 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)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | OC[C@]CC[C@H][C@@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P18031, n.a., Q8TDU6, Q96RI1, Q9Y6L6, Q9NPD5, Q04206, P09917, O15296, P05979, P35354, Q9NUW8, F1MN93 |
| Iupac Name | (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT178, NPT540, NPT570 |
| Xlogp | 7.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O2 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUARCIYIVXVTAE-ZAPOICBTSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.507 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 5.22 |
| Synonyms | (3.beta.)-urs-12-ene-3,28-diol, (3beta)-Urs-12-ene-3,28-diol, Urs-12-ene-3,28-diol, Urs-12-ene-3beta,28-diol, Urs-12-ene-3 beta,28-diol, Uvaol, urs-12-ene-3beta,28-diol, uvaol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Uvaol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.193513600000002 |
| Inchi | InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Aconitum Brevicalcaratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Adenopeltis Colliguaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ammodendron Conollyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bituminaria Bituminosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Centaurea Seridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
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FOUND_INto/from Cocculus Diversifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
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