Gomisin D
PubChem CID: 5317799
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| Compound Synonyms | Gomisin D, 60546-10-3, (11R,12R,15S,24S,25S)-12,25-Dihydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one, Gomisin-D, CHEMBL2386340, AKOS037514681, C17816 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC2C3CCCC3CC3CCCC(C1)C1CCCCC1C32 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | COccOC))ccc-cccccc6OC[C@H][C@@]C=O)O[C@@H]%15[C@@]C)O)[C@H]C%15)C))))))C)O))C)))))OCO5))))))))c6OC |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CCCOC2C3OCOC3CC3CCCC(O1)C1CCCCC1C32 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (11R,12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O10 |
| Scaffold Graph Node Bond Level | O=C1CCCOc2c3c(cc4c2-c2ccccc2C(CCC4)O1)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLLFEMVDMFTBHG-KMIFWYFFSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5357142857142857 |
| Logs | -4.651 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.952 |
| Synonyms | gomisin d |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, c1cOCO1, cOC |
| Compound Name | Gomisin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 530.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.370218210526317 |
| Inchi | InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3/t13-,14+,25-,27-,28+/m0/s1 |
| Smiles | C[C@H]1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5[C@@H]([C@@]1(C)O)OC(=O)[C@]([C@@H](CO4)C)(C)O)OC)OC)OC)OCO3 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all