Kstmmfcurgnhnw-uhfffaoysa-
PubChem CID: 14584824
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| Compound Synonyms | CHEMBL3104732, KSTMMFCURGNHNW-UHFFFAOYSA-, 1,1',8,8',10-pentahydroxy-3,3'-dimethyl-10,7'-bianthracene-9,9',10'-trione, InChI=1/C30H20O8/c1-12-8-15-22(20(32)10-12)28(36)23-14(26(15)34)6-7-17(27(23)35)30(38)16-4-3-5-19(31)24(16)29(37)25-18(30)9-13(2)11-21(25)33/h3-11,31-33,35,38H,1-2H3 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,8-dihydroxy-6-methyl-2-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)anthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSTMMFCURGNHNW-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Logs | -6.358 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.408 |
| Compound Name | Kstmmfcurgnhnw-uhfffaoysa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.594356821052632 |
| Inchi | InChI=1S/C30H20O8/c1-12-8-15-22(20(32)10-12)28(36)23-14(26(15)34)6-7-17(27(23)35)30(38)16-4-3-5-19(31)24(16)29(37)25-18(30)9-13(2)11-21(25)33/h3-11,31-33,35,38H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4(C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianella Ensifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Kniphofia Ensifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kniphofia Foliosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Kniphofia Pumila (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Kniphofia Tuckii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Lindsaea Ensifolia (Plant) Rel Props:Reference: