Beta-Lapachone
PubChem CID: 3885
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| Compound Synonyms | beta-Lapachone, 4707-32-8, lapachone, 2,2-Dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione, .beta.-Lapachone, Lapachone, beta-, ARQ-501, Beta-lap-wj, ARQ 501, 3,4-Dihydro-2,2-dimethyl-2H-naphtho[1,2-B]pyran-5,6-dione, beta-lap, NSC 26326, NSC-26326, 3,4-Dihydro-2,2-dimethyl-2H-naphtho(1,2-b)pyran-5,6-dione, 2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione, Beta lapachone, SL 11001, 6N4FA2QQ6A, ARQ-501 (beta lapachone), NSC 629749, NSC-629749, BRN 0181499, 2H-Naphtho[1,2-b]pyran-5,6-dione, 3,4-dihydro-2,2-dimethyl-, CHEBI:10429, NSC26326, NSC629749, 3,4-Dihydro-2,2-dimethyl-2H-naphthol[1,2-b]pyran-5,6-dione, MB12066, MB-12066, 2005rm01ch01, ARQ501, BETA LAPACHONE [WHO-DD], 2H-Naphtho(1,2-b)pyran-5,6-dione, 3,4-dihydro-2,2-dimethyl-, DTXSID90197019, 5-17-11-00459 (Beilstein Handbook Reference), ARQ-501, NSC-26326, b-Lapachone (90%), LAPACHONE, BETA, SR-01000075957, 2,2-dimethyl-3,4-dihydrobenzo(h)chromene-5,6-dione, UNII-6N4FA2QQ6A, 2,2-dimethyl-3,4-dihydro-2H-benzo(h)chromene-5,6-dione, b-Lapachone, ss-Lapachone, Beta -Lapachone, Lapachone, .beta., MFCD01712233, LAPACHONE [INCI], Lopac-L-2037, Lopac0_000717, BSPBio_001306, KBioGR_000026, KBioSS_000026, AK-693/21096016, MLS006011731, R115 (Reactive Blue 2), CHEMBL15192, SCHEMBL107042, BCBcMAP01_000055, BDBM81348, KBio2_000026, KBio2_002594, KBio2_005162, KBio3_000051, KBio3_000052, DTXCID50119510, beta-Lapachone, >=98% (TLC), Bio2_000026, Bio2_000506, HMS1361B08, HMS1791B08, HMS1989B08, HMS3262O15, HMS3402B08, HMS3653O04, HMS3866G13, BCP09779, EX-A3011, Tox21_500717, CCG-36362, HSCI1_000182, NSC813862, s7261, (c)micro-Lapachone pound>>ARQ 501, AKOS005266281, AC-8965, CS-3680, DB11948, LP00717, NSC-813862, SDCCGSBI-0050695.P003, IDI1_033776, QTL1_000048, NCGC00015598-01, NCGC00015598-02, NCGC00015598-03, NCGC00015598-04, NCGC00015598-05, NCGC00015598-06, NCGC00015598-07, NCGC00015598-08, NCGC00015598-17, NCGC00094066-01, NCGC00094066-02, NCGC00094066-03, NCGC00094066-04, NCGC00094066-05, NCGC00261402-01, AS-70326, BP-28431, FL170803, HY-13555, NCI60_009665, SMR001456339, beta-Lapachone (ARQ-501, CO-501)?, DB-021896, EU-0100717, NS00018342, SW219806-1, C75251, SR-01000075957-1, SR-01000075957-5, 2H-Naphtho[1,6-dione, 3,4-dihydro-2,2-dimethyl-, BRD-K28061410-001-05-8, BRD-K28061410-001-06-6, BRD-K28061410-001-07-4, Q27089386, 2,2-Dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione #, 2,2-dimethyl-2H,3H,4H,5H,6H-naphtho[1,2-b]pyran-5,6-dione, AfAE'A centa' notA inverted exclamation markAfasA'A, AfAE'Adaggeratrade markAfA centA centasA notA em leaderA inverted exclamation mark-Lapachone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C)C2CCCCC2C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | O=CC=COCCC6))C)C)))ccC6=O))cccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1C(O)C2CCCOC2C2CCCCC12 |
| Classyfire Subclass | Naphthopyranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., O00519, P02545, P10828, P19838, P46063, B2RXH2, P51151, Q16637, P02791, Q9NUW8, P10636, P33261, P51450, P00352, Q16665, Q01453, Q9F4F7, P97697, P16050, P42345, Q03164, P28482, O97447, P54132, P08482, P40225, P04637, P06280, Q6W5P4, P08684, P10635, P11712, O75496, Q16236, P51570, Q99549, O89049, Q9NR56, Q96KQ7, O15648, P83916, P07378, O15296, Q13526, Q13951, Q96QE3, P05177, P11473, Q99700, Q9UNA4, P39748, O94782, P49798, Q12809, Q9Y253, P84022, P11021, P21728, O42275, P81908, P37840, O95551, P15289, P05067, Q04206, P15559, Q9UDY8, P14902, O00748, P23141, P22303, P16435, Q16762, Q7BGE6, P61604, P0A6F5, P0DTD1 |
| Iupac Name | 2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione |
| Prediction Hob | 1.0 |
| Class | Naphthopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT483, NPT46, NPT163, NPT47, NPT48, NPT537, NPT93, NPT50, NPT51, NPT213, NPT94, NPT211, NPT796, NPT792, NPT940, NPT282, NPT58, NPT96, NPT539, NPT501, NPT1416, NPT109, NPT110, NPT212, NPT10, NPT208, NPT4907, NPT5220, NPT1078, NPT935, NPT203, NPT166, NPT2936 |
| Xlogp | 2.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Naphthopyranones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O3 |
| Scaffold Graph Node Bond Level | O=C1C(=O)c2ccccc2C2=C1CCCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZPQTZZNNJUOLS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.398 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.309 |
| Synonyms | 3,4-Dihydro-2,2-dimethyl-2H-naphtho(1,2-b)pyran-5,6-dione, ARQ 501, beta-Lap, b-Lap, Β-lap, b-Lapachone, β-lapachone, beta-lapachone, lapachone, beta-, β-lapachone |
| Esol Class | Soluble |
| Functional Groups | COC1=C(C)C(=O)C(=O)cc1 |
| Compound Name | Beta-Lapachone |
| 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 heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9747654666666667 |
| Inchi | InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 |
| Smiles | CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthopyranones |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Fernandoa Adenophylla (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Markhamia Lutea (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tabebuia Heterophylla (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all