Dihydrocucurbitacin B
PubChem CID: 267250
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| Compound Synonyms | DIHYDROCUCURBITACIN B, 13201-14-4, 23,24-dihydrocucurbitacin B, CHEBI:62217, Cucurbitacin B, dihydro-, NSC-106401, (10alpha)-25-(Acetyloxy)-2beta,16alpha,20-trihydroxy-9beta-methyl-19-norlanost-5-ene-3,11,22-trione, (2S,4R)-2,16beta,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate, [(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate, 25-acetoxy-2beta,16alpha,20-trihydroxy-10alpha-cucurbit-5-ene-3,11,22-trione, (2.BETA.,9.BETA.,10.ALPHA.,16.ALPHA.)-25-(ACETYLOXY)-2,16,20-TRIHYDROXY-9-METHYL-19-NORLANOST-5-ENE-3,11,22-TRIONE, 19-NORLANOST-5-ENE-3,11,22-TRIONE, 25-(ACETYLOXY)-2,16,20-TRIHYDROXY-9-METHYL-, (2.BETA.,9.BETA.,10.ALPHA.,16.ALPHA.)-, 2beta,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanost-5-ene-3,11,22-trione, 25-acetate, 2beta,16alpha,20,25-tetrahydroxy-9-methyl-3,11,22-trioxo-19-nor-9beta,10alpha-lanost-5-en-25-yl acetate, Cucurbitacin B, 23,24-dihydro-, CHEMBL553851, DTXSID701314710, HY-N4171, NAA20114, NSC106401, AKOS037514506, DA-62878, MS-30184, CS-0032304, NS00094065, C20787, G14140, Q27131690, 25-Acetoxy-2b,16a,20-trihydroxy-10a-cucurbit-5-ene-3,11,22-trione, 25-Acetoxy-2I2,16I+-,20-trihydroxy-10I+--cucurbit-5-ene-3,11,22-trione, (2BETA,9BETA,10ALPHA,16ALPHA)-25-(ACETYLOXY)-2,16,20-TRIHYDROXY-9-METHYL-19-NORLANOST-5-ENE-3,11,22-TRIONE, 19-NORLANOST-5-ENE-3,11,22-TRIONE, 25-(ACETYLOXY)-2,16,20-TRIHYDROXY-9-METHYL-, (2BETA,9BETA,10ALPHA,16ALPHA)-, 2b,16a,20,25-Tetrahydroxy-9-methyl-19-nor-9b,10a-lanost-5-ene-3,11,22-trione, 25-acetate, 2b,16a,20,25-Tetrahydroxy-9-methyl-19-nor-9b,10a-lanost-5-ene-3,11,22-trione, 25-acetic acid, 2b,16a,20,25-Tetrahydroxy-9-methyl-3,11,22-trioxo-19-nor-9b,10a-lanost-5-en-25-yl acetate, 2b,16a,20,25-Tetrahydroxy-9-methyl-3,11,22-trioxo-19-nor-9b,10a-lanost-5-en-25-yl acetic acid, 2beta,16alpha,20,25-Tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanost-5-ene-3,11,22-trione, 25-acetic acid, 2beta,16alpha,20,25-Tetrahydroxy-9-methyl-3,11,22-trioxo-19-nor-9beta,10alpha-lanost-5-en-25-yl acetic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | CC=O)OCCCC=O)[C@@][C@H][C@H]O)C[C@@][C@]5C)CC=O)[C@@][C@H]6CC=C[C@H]6C[C@H]O)C=O)C6C)C))))))))))C)))))C)))))O)C)))))C)C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 |
| Classyfire Subclass | Cucurbitacins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H48O8 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZJJDOYZVRUEDY-NRNCYQGDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8125 |
| Logs | -4.453 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.191 |
| Synonyms | 23,24-dihydrocucurbitacin b, dihydrocucurbitacin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC(C)=O |
| Compound Name | Dihydrocucurbitacin B |
| 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 | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.555513600000002 |
| Inchi | InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O |
| 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 Citrullus Colocynthis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hemsleya Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumerina (Plant) Rel Props:Reference:ISBN:9788172363093 - 5. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Trichosanthes Tricuspidata (Plant) Rel Props:Reference:ISBN:9788172363093