Oblonganoside A
PubChem CID: 16216517
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| Compound Synonyms | Oblonganoside A, CHEBI:66801, 1-O-{[(2R,4aR,4bR,6aR,6bS,8aS,12aS,14aR,14bR,16aS)-2-(hydroxymethyl)-4a,6a,6b,11,12,14b-hexamethyl-4a,5,6,6a,6b,7,8,9,10,12a,14,14a,14b,15,16,16a-hexadecahydro-4H-piceno[3,4-d][1,3]dioxin-8a(4bH)-yl]carbonyl}-beta-D-glucopyranose, 3,23-O-hydroxyethylidene-3beta,23-dihydroxyurs-12,19(20)-dien-28-oic acid 28-beta-D-glucopyranosyl ester, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,5S,7R,10R,11R,14R,15S,18S,23S)-7-(hydroxymethyl)-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-21,24-diene-18-carboxylate, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,2R,5S,7R,10R,11R,14R,15S,18S,23S)-7-(hydroxymethyl)-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo(12.12.0.02,11.05,10.015,24.018,23)hexacosa-21,24-diene-18-carboxylate, 1-O-(((2R,4aR,4bR,6aR,6bS,8aS,12aS,14aR,14bR,16aS)-2-(hydroxymethyl)-4a,6a,6b,11,12,14b-hexamethyl-4a,5,6,6a,6b,7,8,9,10,12a,14,14a,14b,15,16,16a-hexadecahydro-4H-piceno(3,4-d)(1,3)dioxin-8a(4bH)-yl)carbonyl)-beta-D-glucopyranose, CHEMBL2269902, Q27135433, 3,23-O-Hydroxyethylidene-3b,23-dihydroxyurs-12,19(20)-dien-28-Oate 28-b-D-glucopyranosyl ester, 3,23-O-Hydroxyethylidene-3b,23-dihydroxyurs-12,19(20)-dien-28-Oic acid 28-b-D-glucopyranosyl ester, 3,23-O-Hydroxyethylidene-3beta,23-dihydroxyurs-12,19(20)-dien-28-Oate 28-beta-D-glucopyranosyl ester, 3,23-O-Hydroxyethylidene-3I2,23-dihydroxyurs-12,19(20)-dien-28-Oate 28-I2-D-glucopyranosyl ester, 3,23-O-Hydroxyethylidene-3I2,23-dihydroxyurs-12,19(20)-dien-28-Oic acid 28-I2-D-glucopyranosyl ester, 943021-88-3 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,5S,7R,10R,11R,14R,15S,18S,23S)-7-(hydroxymethyl)-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-21,24-diene-18-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C38H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNXBBAVPDDPLJE-IUFVKNBISA-N |
| Fcsp3 | 0.868421052631579 |
| Logs | -4.722 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.673 |
| Compound Name | Oblonganoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 674.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.855106400000004 |
| Inchi | InChI=1S/C38H58O10/c1-20-9-14-38(33(44)48-32-31(43)30(42)29(41)23(17-39)46-32)16-15-36(5)22(28(38)21(20)2)7-8-25-34(3)12-11-26-35(4,19-45-27(18-40)47-26)24(34)10-13-37(25,36)6/h7,23-32,39-43H,8-19H2,1-6H3/t23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,34+,35+,36-,37-,38+/m1/s1 |
| Smiles | CC1=C([C@H]2C3=CC[C@@H]4[C@]5(CC[C@H]6[C@]([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)(CO[C@H](O6)CO)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients