Brasilin
PubChem CID: 222515
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| Compound Synonyms | Brasilin, MLS002638060, 7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol, NSC8661, SMR001547554, 7,11b-dihydro-6H-indeno[2,1-c][1]benzopyran-3,6a,9,10-tetrol, braziline, Benz[b]indeno[1,6a,9,10(6H)-tetrol, 7,11b-dihydro- (VAN8C, Spectrum_000799, SpecPlus_000258, Spectrum2_000382, Spectrum3_000154, Spectrum4_001434, Spectrum5_000288, BSPBio_001888, KBioGR_001908, KBioSS_001279, SPECTRUM200012, DivK1c_006354, SPBio_000563, cid_222515, SCHEMBL7187707, CHEMBL1370456, BDBM83713, CHEBI:91908, KBio1_001298, KBio2_001279, KBio2_003847, KBio2_006415, KBio3_001108, UWHUTZOCTZJUKC-UHFFFAOYSA-, UWHUTZOCTZJUKC-UHFFFAOYSA-N, NSC-8661, NSC56652, CCG-38654, LMPK12100062, SDCCGMLS-0066374.P001, NCGC00095462-01, NCGC00095462-02, NCGC00095462-04, AC-34024, NCI60_041918, DB-051446, NS00043407, SR-05000002545, SR-05000002545-1, BRD-A83326220-001-04-2, Q27163707, 6,6a,7,11b-tetrahydroindeno[2,1-c]chromene-3,6a,9,10-tetraol, 7,11b-Dihydroindeno[2,1-c]chromene-3,6a,9,10(6H)-tetrol #, (6As,11bS)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol, Benz[b]indeno[1,2-d]pyran-3,6a,9,10(6H)-tetrol, 7,11b-dihydro-, (6aS-cis)-, 8-OXATETRACYCLO[8.7.0.0(2),?.0(1)(2),(1)?]HEPTADECA-2(7),3,5,12,14,16-HEXAENE-5,10,14,15-TETROL, InChI=1/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, P10828, Q99714, B2RXH2, P10636, P51450, P00352, P16050, P02791, P28482, O97447, P15428, P08684, O75164, Q16236, O15296, P11473, P14735, P83916, O89049, P39748, P49798, Q9Y253, P0AE70, Q9UBT6, P84022, O94782, P11021, O75496, Q14145, O94925, Q99700, P43220, Q14191, Q13526, Q57TT1, P11308, Q9NUW8, Q03431, P53350 |
| Iupac Name | 7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Target Id | NPT46, NPT149, NPT48, NPT51, NPT94, NPT792, NPT282, NPT151, NPT109 |
| Xlogp | 1.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWHUTZOCTZJUKC-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -6.474 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.552 |
| Synonyms | Brasilin |
| Compound Name | Brasilin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.014311742857142 |
| Inchi | InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2 |
| Smiles | C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 1-benzopyrans |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Echinata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Source_db:npass_chem_all