Hypoloside C
PubChem CID: 6440016
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| Compound Synonyms | Hypoloside C, 125761-28-6, CCRIS 3538, HYPOLOSIDEC, [(2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, 4''-ester with 7'a-((2-O-acetyl-beta-D-glucopyranosyl)oxy)-1',3'a,4',7'a-tetrahydro-4'-hydroxy-2',2',4',6'-tetramethylspiro(cyclopropane-1,5'-(5H)inden)-3'(2'H)-one, (3'aR-(3'a-alpha,4'-alpha,7'a-alpha(E)))-, ((2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro(3,7a-dihydroindene-6,1'-cyclopropane)-3a-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, (2R,3S,4S,5R,6S)-6-((3'AR,4'r,7'as)-4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro(cyclopropane-1,5'-indene)-3'-oneoxy)-5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid, (2R,3S,4S,5R,6S)-6-[(3'AR,4'r,7'as)-4'-hydroxy-2',2',4',6'-tetramethyl-1',2',3',3'a,4',7'a-hexahydrospiro[cyclopropane-1,5'-indene]-3'-oneoxy]-5-(acetyloxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid, DTXSID201030551 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CC23CCC(C)C2CC2(CC2)CC3)CC1 |
| Np Classifier Class | Illudane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCC=CC)CCC6C=O)CC9)C)C))))C)O))CC3)))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))O))OC=O)C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC(OC23CCC(O)C2CC2(CC2)CC3)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H40O11 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC(OC23C=CC4(CC4)CC2C(=O)CC3)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVWGIWHUFAGTJO-YBOHLSKRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.59375 |
| Logs | -3.979 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.384 |
| Synonyms | hypoloside c |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC=C(C)C, CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | Hypoloside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 600.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.9364540139534894 |
| Inchi | InChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8+/t21-,23+,24-,25-,26?,28+,30?,32?/m1/s1 |
| Smiles | CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hypolepis Punctata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mosla Punctata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Pedicularis Punctata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Swertia Punctata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Vepris Punctata (Plant) Rel Props:Reference: