2-Hydroxy-3-(3-methylbut-2-enyl)-1,4-naphthoquinone
PubChem CID: 3884
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| Compound Synonyms | lapachol, 84-79-7, Greenhartin, Bethabarra wood, Taiguic acid, Lapachol wood, Taigu wood, C.I. Natural Yellow 16, Lapachic acid, IPE-tobacco wood, Greenharten, Surinam greenheart wood, NSC-11905, C.I. 75490, Zlut prirodni 16, 4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione, NSC 11905, 2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthoquinone, 1,4-Naphthalenedione, 2-hydroxy-3-(3-methyl-2-butenyl)-, NSC 629756, NSC11905, NSC629756, 2-Hydroxy-3-(3-methylbut-2-enyl)-1,4-naphthoquinone, 2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthalenedione, 1,4-Naphthoquinone, 2-hydroxy-3-(3-methyl-2-butenyl)-, CHEBI:6377, 2-hydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione, DTXSID6049430, B221938VB6, NSC-629756, 2-Hydroxy-3-(3-methyl-2-buten-1-yl)-1,4-naphthalenedione, Tecomin (VAN), Zlut prirodni 16 [Czech], CCRIS 745, EINECS 201-563-7, BRN 2051889, UNII-B221938VB6, Lapachol (Standard), MFCD00001679, Lapachol, 98%, Natural Yellow-?16, LAPACHOL [MI], Spectrum2_001451, Spectrum3_000768, Spectrum5_001873, bmse000989, NCIMech_000076, Oprea1_717083, BSPBio_002416, 4-08-00-02487 (Beilstein Handbook Reference), CHEMBL15193, DivK1c_000594, SCHEMBL157255, SCHEMBL157256, SPECTRUM1501204, SPBio_001341, DTXCID5029390, HMS501N16, HY-N6961R, KBio1_000594, KBio3_001636, CWPGNVFCJOPXFB-UHFFFAOYSA-N, NINDS_000594, HMS1921B06, HMS3869D03, BCP24022, HY-N6961, Tox21_202948, CCG-35464, s5684, AKOS015951424, AKOS032948320, AC-8971, CS-W020951, SDCCGMLS-0066666.P001, CAS-84-79-7, IDI1_000594, NCGC00094931-01, NCGC00094931-02, NCGC00094931-03, NCGC00094931-04, NCGC00094931-06, NCGC00260494-01, WLN: L66 BV EVJ CQ D2UY1&1, AS-35308, CI 75490, NCI60_000457, NCI60_000587, PD087478, 1, 2-hydroxy-3-(3-methyl-2-butenyl)-, NS00021374, Cancer Chemother Rep (part 2) 4: 11 (1974), Q739601, SR-05000002489, 2-Hydroxy-3-(3-methyl-2-butenyl)naphthoquinone #, SR-05000002489-1, NSC-11905, NSC 11905, NSC11905, 2-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione, 4-hydroxy-3-(3-methylbut-2-en-1-yl)-1,2-dihydronaphthalene-1,2-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CCC=CO)ccC=O)C6=O)))cccc6))))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1O |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT1566, NPT48, NPT93, NPT51, NPT94, NPT539, NPT109, NPT1627, NPT3060, NPT911 |
| Xlogp | 2.8 |
| Superclass | Benzenoids |
| Subclass | Naphthoquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O3 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWPGNVFCJOPXFB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -3.725 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.616 |
| Synonyms | 2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphtho-quinone, Lapachol, sodium salt, 2-hydroxy-3(3-methyl-2-butenyl)-1,4-naphthaquinone (lapachol), lapachol, tecomin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(O)ccC(=O)C1=O, CC=C(C)C |
| Compound Name | 2-Hydroxy-3-(3-methylbut-2-enyl)-1,4-naphthoquinone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.2144654666666663 |
| Inchi | InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3 |
| Smiles | CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthoquinones |
| Np Classifier Superclass | Naphthalenes |
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