Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 2Reference: 10Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28475
- Core Entity Id
- 34837
- Source Entity Count
- 1
- Preferred Name
- Oleuropein
- Name En
- Oleuropein
- Pubchem Id
- 129316852
- Smiles Canonical
- CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O
- Molecular Formula
- C19H22O8
- Molecular Weight
- 378.3770
- Inchikey
- BIWKXNFEOZXNLX-BBHIFXBUSA-N
- Inchi
- InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1
- Isomeric Smiles
- C/C=C/1\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O
- Cas Id
- 32619-42-4
- Ob Score
- 4.9530
- Mol Logp
- -0.6342
- Num H Donors
- 3
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1310
- Polar Surface Area
- 192.0000
- Molecular Volume
- 355.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oleuropein_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oleuropein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oleuropein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oleuropein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oleuropein_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oleuropein_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oleuropein_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
oleuropein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
oleuropein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
oleuropein_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4S,5Z,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4H-pyran-3-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2H-PYRAN-4-ACETIC ACID,3-ETHYLIDENE-3,4-DIHYDRO-2-HYDROXY-5-(METHOXYCARBONYL)-,2-(3,4-DIHYDROXYPHENYL)ETHYL ESTER, (2R,3E,4S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-PYRAN-4-ACETIC ACID,3-ETHYLIDENE-3,4-DIHYDRO-2-HYDROXY-5-(METHOXYCARBONYL)-,2-(3,4-DIHYDROXYPHENYL)ETHYL ESTER, (2R,3E,4S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Pyran-4-acetic acid, 3-ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl) ethyl ester, (2R-(2alpha,3E,4beta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Pyran-4-acetic acid, 3-ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl) ethyl ester, (2R-(2alpha,3E,4beta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
31773-95-2
Role
alias
Source
HERB_v2
Preferred
No
Name
31773-95-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
32619-42-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
32619-42-4
Role
alias
Source
TCMBank
Preferred
No
Name
32619-42-4
Role
alias
Source
HERB_v2
Preferred
No
Name
A821341
Role
alias
Source
TCMBank
Preferred
No
Name
CO0035
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 251-129-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 251-129-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
OLEUROPEIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
OLEUROPEIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
OLEUROPEIN [USP-RS]
Role
alias
Source
HERB_v2
Preferred
No
Name
OLEUROPEIN [USP-RS]
Role
alias
Source
itcmdb_public
Preferred
No
Name
OLEUROPEIN [VANDF]
Role
alias
Source
HERB_v2
Preferred
No
Name
OLEUROPEIN [VANDF]
Role
alias
Source
itcmdb_public
Preferred
No
Name
OLEUROPEIN [WHO-DD]
Role
alias
Source
itcmdb_public
Preferred
No
Name
OLEUROPEIN [WHO-DD]
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleoeuropein
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleoeuropein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleoeuropein aglycone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleoeuropein aglycone
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleuropein
Role
alias
Source
TCMBank
Preferred
No
Name
Oleuropein aglycon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleuropein aglycone
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleuropein aglycone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleuropeinaglycon
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleuropeine aglycone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleuropeine aglycone
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2O4553545L
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2O4553545L
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC70647110
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (2R,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2R,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (4S,5Z,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (4S,5Z,6R)-4-[2-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-oxidanylidene-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (4s,5e,6r)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4h-pyran-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (4s,5e,6r)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4h-pyran-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
oleoeuropeine
Role
alias
Source
HERB_v2
Preferred
No
Name
oleoeuropeine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Oleuropein_Qt(4S,5Z,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4H-pyran-3-carboxylic acid methyl ester2H-PYRAN-4-ACETIC ACID,3-ETHYLIDENE-3,4-DIHYDRO-2-HYDROXY-5-(METHOXYCARBONYL)-,2-(3,4-DIHYDROXYPHENYL)ETHYL ESTER, (2R,3E,4S)-2H-Pyran-4-acetic acid, 3-ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl) ethyl ester, (2R-(2alpha,3E,4beta))-31773-95-232619-42-4A821341CO0035EINECS 251-129-6OLEUROPEIN [MI]OLEUROPEIN [USP-RS]OLEUROPEIN [VANDF]OLEUROPEIN [WHO-DD]OleoeuropeinOleoeuropein aglyconeOleuropein aglyconOleuropein aglyconeOleuropeinaglyconOleuropeine aglyconeUNII-2O4553545LZINC70647110methyl (2R,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylatemethyl (4S,5Z,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylatemethyl (4S,5Z,6R)-4-[2-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-oxidanylidene-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4H-pyran-3-carboxylatemethyl (4s,5e,6r)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4h-pyran-3-carboxylateoleoeuropeine
Cross References
Trusted external identifiers retained for this final record.
Cas
32619-42-4
Herb
HBIN038054HBIN038056
Tcmid
16070
Tcmsp
MOL005176MOL005177
Sym Map
SMIT00226SMIT06973
Tcm Id
11138169232092
Pub Chem
12931685213468890815590373924721401378987451340233528154453297357568423476325757980472519807309
Tcmbank
TCMBANKIN014223TCMBANKIN036908
Etcm Ingredient
oleuropein
Itcmdb Generated
ITX-INGREDIENT-46C5830FE859
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1
Mol Wt
378.3770000000001540.5180000000005
Cas Id
32619-42-4
Smiles
CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O
37 Flag
37
C Count
26
Mol Log P
-0.63421.5416
N Count
0
O Count
12
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
BIWKXNFEOZXNLX-BBHIFXBUSA-NRFWGABANNQMHMZ-ZCHJGGQASA-N
Ob Score
4.9534.9532357644.9532367.5197.519057.519050471
Suppress
0
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/秦皮/structure/oleuropein.mol2
Num Hdonors
36
Num H Donors
6
Drug Likeness
0.1310.387
Num Hacceptors
138
Isomeric Smiles
C/C=C/1\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)OC/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O
Molecule Weight
378.41540.57
Num H Acceptors
12
Canonical Smiles
CC=C1C(C(=COC1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)OCC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O
Herb Alias Names
32619-42-4OleoeuropeinoleoeuropeineEINECS 251-129-6UNII-2O4553545LOLEUROPEIN [MI]OLEUROPEIN [VANDF]OLEUROPEIN [USP-RS]OLEUROPEIN [WHO-DD]
Molecular Weight
538.210
Molecular Volume
355
Molecular Weight
540.51
Molecule Formula
C25H32O13
Molecular Formula
C26H34O12
Molecular Formula
C25H32O13
Molecular Formula
C19H22O8C25H32O13
Num Rotatable Bonds
69
Num Rotatable Bonds
11
Molecular Polar Surface Area
192
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.137