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Pallidol

PubChem CID: 484757

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Compound Synonyms Pallidol, 105037-88-5, Pallidol A, 1622292-61-8, Rel-Pallidol, (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol, QE5TL72TJ8, CHEBI:76173, (+/-)-Pallidol, Indeno[2,1-a]indene-1,3,6,8-tetrol, 4b,5,9b,10-tetrahydro-5,10-bis(4-hydroxyphenyl)-, (4bR,5R,9bR,10R)-, UNII-QE5TL72TJ8, CHEMBL480462, (4bR,5R,9bR,10R)-4b,5,9b,10-Tetrahydro-5,10-bis(4-hydroxyphenyl)indeno(2,1-a)indene-1,3,6,8-tetrol, Indeno(2,1-a)indene-1,3,6,8-tetrol, 4b,5,9b,10-tetrahydro-5,10-bis(4-hydroxyphenyl)-, (4bR,5R,9bR,10R)-, (4bR,5R,9bR,10R)-4b,5,9b,10-Tetrahydro-5,10-bis(4-hydroxyphenyl)indeno[2,1-a]indene-1,3,6,8-tetrol, (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno(2,1-a)indene-1,3,6,8-tetrol, SCHEMBL13169545, DTXSID20727005, BDBM50259652, AKOS040763576, FS-7682, (4bR,5R,9bR,10R)-5,10-Bis-(4-hydroxy-phenyl)-4b,5,9b,10-tetrahydro-indeno[2,1-a]indene-1,3,6,8-tetraol, DA-56561, HY-117245, CS-0064526, E83700, Q6634710
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 121.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2C3CCCCC3C3C(C4CCCCC4)C4CCCCC4C23)CC1
Np Classifier Class Oligomeric stibenes
Deep Smiles OcccO)ccc6)[C@@H][C@H][C@@H]5cccccc6))O))))))cc[C@H]5cccccc6))O))))))cO)ccc6)O
Heavy Atom Count 34.0
Classyfire Class Indanes
Scaffold Graph Node Level C1CCC(C2C3CCCCC3C3C(C4CCCCC4)C4CCCCC4C23)CC1
Isotope Atom Count 0.0
Molecular Complexity 656.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P23219, P35354, n.a., P03372, Q92731
Iupac Name (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT30, NPT31
Xlogp 4.6
Gsk 4 400 Rule False
Molecular Formula C28H22O6
Scaffold Graph Node Bond Level c1ccc(C2c3ccccc3C3C(c4ccccc4)c4ccccc4C23)cc1
Prediction Swissadme 0.0
Inchi Key YNVJOQCPHWKWSO-ZBVBGGFBSA-N
Silicos It Class Poorly soluble
Fcsp3 0.1428571428571428
Logs -4.375
Rotatable Bond Count 2.0
Logd 3.492
Synonyms pallidol
Esol Class Moderately soluble
Functional Groups cO
Compound Name Pallidol
Prediction Hob Swissadme 0.0
Exact Mass 454.142
Formal Charge 0.0
Monoisotopic Mass 454.142
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 454.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.927216541176472
Inchi InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1
Smiles C1=CC(=CC=C1[C@H]2[C@H]3[C@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O
Nring 6.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Stilbenoids