3-Acetyl-beta-boswellic acid
PubChem CID: 11386458
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| Compound Synonyms | 3-Acetyl-beta-boswellic acid, 5968-70-7, 3-O-Acetyl-beta-boswellic acid, Acetyl-beta-boswellic acid, 3-ACETYL-BETA-BOSWELLICACID, CHEMBL236906, (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid, 5M3483EOU5, 3-acetyl-?-boswellic acid, .beta.-Boswellic acid acetate, A-beta-BA, MFCD03788773, 3-Acetyl-ss-boswellic acid, UNII-5M3483EOU5, Acetyl beta-boswellic acid, ?-ABA, SCHEMBL4931570, Urs-12-en-24-oic acid, 3.alpha.-hydroxy-, acetate, beta-Boswellic acid, 3-acetyl-, DTXSID7057579, HY-N2075R, YJBVHJIKNLBFDX-MQURJEHKSA-N, GLXC-18133, 3-O-Acetyl- beta -boswellic acid, HY-N2075, Urs-12-en-23-oic acid, 3-(acetyloxy)-, (3.alpha.,4.beta.)-, ACETYL-.BETA.-BOSWELLIC ACID, BDBM50019163, AKOS037514497, FA65590, 3-ACETYL-.BETA.-BOSWELLIC ACID, 3-Acetyl-beta-boswellic acid (Standard), AS-79651, DA-69988, CS-0018580, 3alpha-Hydroxyurs-12-en-24-oic acid acetate, (3alpha)-3-(acetyloxy)urs-12-en-24-oic acid, 3-O-Acetyl-beta-boswellic acid, analytical standard, (3alpha,4beta)-3-(Acetyloxy)urs-12-en-23-oic acid, Q27262544, 3-ACETYL-.BETA.-BOSWELLIC ACID (CONSTITUENT OF BOSWELLIA SERRATA) [DSC] |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Serratane triterpenoids, Ursane and Taraxastane triterpenoids |
| Deep Smiles | CC=O)O[C@@H]CC[C@][C@H][C@@]6C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))))))C)))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a., O14684, P35968, P09917, O15296, P05979, P35354 |
| Iupac Name | (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT956, NPT1139 |
| Xlogp | 8.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H50O4 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJBVHJIKNLBFDX-MQURJEHKSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.875 |
| Logs | -5.187 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.229 |
| Synonyms | 3-o-acetyl-beta-boswellic acid, 3-o-acetyl-beta-boswellic-acid, acetyl -beta-boswellic acid, acetyl-beta-boswellic-acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CC=C(C)C |
| Compound Name | 3-Acetyl-beta-boswellic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.956937600000002 |
| Inchi | InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/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]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C |
| Nring | 5.0 |
| 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 Boswellia Carterii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Boswellia Frereana (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Boswellia Glabra (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Boswellia Ovalifoliolata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Boswellia Papyrifera (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Boswellia Sacra (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Boswellia Serrata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 8. Outgoing r'ship
FOUND_INto/from Boswellia Spp (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Boswellia Thurifera (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Chlorophytum Spp (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Mussanda Spp (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Piper Spp (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Salvia Spp (Plant) Rel Props:Reference: