Beta, beta-dimethylacrylshikonin
PubChem CID: 32465
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| Compound Synonyms | Dmask, Arnebin 1, (Rac)-Arnebin 1, Arnebin I, (beta,beta-Dimethylacryl)shikonin, [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate, Isoarnebin I, NSC140377, 34539-65-6, 2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (+)-, 1-(5,8-DIHYDROXY-1,4-DIOXONAPHTHALEN-2-YL)-4-METHYLPENT-3-EN-1-YL 3-METHYLBUT-2-ENOATE, 2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, 23444-70-4, Crotonic acid, 3-methyl-, ester with 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone, Arnebin, (1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl) 3-methylbut-2-enoate, Alkanin b,b-dimethylacrylate, Alkanin,.beta.-dimethylacrylate, SCHEMBL4279672, CHEMBL2002642, DTXSID10947396, BCP15526, BCP31231, HY-N5112, .beta.,.beta.-Dimethylacrylshikonin, AKOS037515608, NSC-140377, (c)micro,(c)micro-Dimethylacrylalkannin, Shikonin .beta.,.beta.-dimethylacrylate, NCI60_000890, DS-013077, CS-0032426, D2118, Dimethylacrylshikonin, (Beta,beta-dimethylacryl)shikonin, 1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-pentenyl 3-methyl-2-butenoate #, 1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-methylbut-2-enoate, 1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-methylbut-2-enoic acid, 2-Butenoic acid, 1-(5,8-dihydro- 1,4-dihydroxy-5,8-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, 2-Butenoic acid,3-methyl-,1-(5,8-dihydro-1,4-dihydroxy-5,8-dioxo-2-naphthalenyl)-4-methyl-3-pentenylester, (s)-(9ci), 5,8-Dihydroxy-2-[1-(beta,beta-dimethylacryloyloxy)-4-methyl-3-pentenyl]-1,4-naphthalenedione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CCCC=CC=O)ccC6=O))cO)ccc6O))))))))))OC=O)C=CC)C))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.0 |
| Superclass | Benzenoids |
| Subclass | Naphthoquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BATBOVZTQBLKIL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.193 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.076 |
| Synonyms | b,b-Dimethylacrylshikonin, Β,β-dimethylacrylshikonin, 1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-methylbut-2-enoic acid, DMASK, Arnebin I, beta, beta-Dimethylacrylshikonin, (+)-isomer, beta, beta-Dimethylacrylshikonin, beta, beta-Dimethylacrylshikonin, (-)-isomer, betabeta-dimethylacrylshikonin |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)ccC1=O, CC=C(C)C, COC(=O)C=C(C)C, cO |
| Compound Name | Beta, beta-dimethylacrylshikonin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.042330644444446 |
| Inchi | InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3 |
| Smiles | CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)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 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all