Butanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)-
PubChem CID: 155245
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| Compound Synonyms | 69091-17-4, beta-acetoxyisovalerylshikonin, [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate, Butanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)-, DTXSID60219131, beta-Acetoxyisovalerylalkannin, (S)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-acetoxy-3-methylbutanoate, ((1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl) 3-acetyloxy-3-methylbutanoate, Acetoxyisovalerylshikonin,, A-, DTXCID80141622, HY-N2188, MSK167722, AKOS030532770, AC-35001, DA-70497, MS-27645, CS-0019496, (S)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl3-acetoxy-3-methylbutanoate, AcetoxyisovalerylalkanninButanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)-, (S)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-acetoxy-3-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C23H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQSAGDWOHVQNFB-SFHVURJKSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -3.214 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.967 |
| Compound Name | Butanoic acid, 3-(acetyloxy)-3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.565434406451614 |
| Inchi | InChI=1S/C23H26O8/c1-12(2)6-9-18(30-19(28)11-23(4,5)31-13(3)24)14-10-17(27)20-15(25)7-8-16(26)21(20)22(14)29/h6-8,10,18,25-26H,9,11H2,1-5H3/t18-/m0/s1 |
| Smiles | CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients