1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside
PubChem CID: 70698136
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| Compound Synonyms | 87686-87-1, 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside, [(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate, 1,3,6-Trihydroxy-2-methylanthraquinone 3-O-(6'-O-acetyl)-alpha-L-rhamnosyl-(1->2)-Beta-D-glucoside, 1,3,6-Trihydroxy-2-methylanthraquinone3-O-(6'-O-acetyl)-a-L-rhamnosyl-(1-2)-beta-D-glucoside, 2-Methyl-1,3,6-trihydroxy-9,10-anthraquinone-3-O-, A-rhamnosyl-(1 inverted exclamation marku2)-, A-D-glucoside, CHEBI:69521, DTXSID701106767, HY-N8093, AKOS040760171, FS-8214, DA-49015, CS-0139940, E88751, Q27137860, 2-Methyl-1,3,6-trihydroxy-9,10-anthraquinone-3-O-??-rhamnosyl-(1??2)-??-D-glucoside, 2-Methyl-1,3,6-trihydroxy-9,10-anthraquinone-3-O-alpha-rhamnosyl-(1-->2)-beta-D-glucoside, 3-[[6-O-Acetyl-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-1,6-dihydroxy-2-methyl-9,10-anthracenedione, 3-[[6-O-Acetyl-2-O-(6-deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl]oxy]-1,6-dihydroxy-2-methyl-9,10-anthracenedione, 4,7-dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-acetyl-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CC(CC3CCCCC3CC3CCCCC3)CCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | CC=O)OC[C@H]O[C@@H]OcccC=O)cccO)ccc6C=O)c%10cc%14C))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CC(OC3OCCCC3OC3CCCCO3)CCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H32O15 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2cc(OC3OCCCC3OC3CCCCO3)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYMGMMVFIFXMSB-TUABHHCTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4827586206896552 |
| Logs | -4.111 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.558 |
| Synonyms | 2-methyl-1,3,6-trihydroxy-9,10-anthraquinone 3-o- (6'-o-acetyl)-alpha-rhamnosyl(1->, 2)-beta-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, CO[C@H](C)OC, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 620.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.326490181818184 |
| Inchi | InChI=1S/C29H32O15/c1-9-16(7-15-18(19(9)32)22(35)13-5-4-12(31)6-14(13)21(15)34)42-29-27(25(38)23(36)17(43-29)8-40-11(3)30)44-28-26(39)24(37)20(33)10(2)41-28/h4-7,10,17,20,23-29,31-33,36-39H,8H2,1-3H3/t10-,17+,20-,23+,24+,25-,26+,27+,28-,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)COC(=O)C)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Reference:The Ayurvedic Pharmacopoeia of India Part-1 Volume-9 - 2. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all