Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25078
- Core Entity Id
- 31069
- Source Entity Count
- 1
- Preferred Name
- Lutein oleic acid ester
- Name En
- Pubchem Id
- 5319112
- Smiles Canonical
- CCCCCCCCC=CCCCCCCCC(=O)OC1CC(C(C(=C1)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C)(C)C
- Molecular Formula
- C58H88O3
- Molecular Weight
- 833.3390
- Inchikey
- REMIIHDZKFPRJG-XVWNSADLSA-N
- Inchi
- InChI=1S/C58H88O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h19-20,27-36,38-41,43,52-53,55,59H,12-18,21-26,37,42,44-45H2,1-11H3/b20-19+,28-27+,33-29-,34-30-,40-38+,41-39+,46-31+,47-32+,48-35-,49-36-
- Isomeric Smiles
- CCCCCCCC/C=C/CCCCCCCC(=O)OC1CC(C(C(=C1)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C2=C(CC(CC2(C)C)O)C)/C)/C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 16.9917
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.0410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lutein oleic acid ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lutein oleic acid ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lutein oleic acid ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lutein oleic acid ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
lutein oleicacid ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
lutein oleicacid ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033798
Npass
NPC11996
Tcmid
1312725552
Pub Chem
5319112
Tcmbank
TCMBANKIN026245
Etcm Ingredient
Lutein oleic acid ester
Itcmdb Generated
ITX-INGREDIENT-1FB634E248B3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C58H88O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h19-20,27-36,38-41,43,52-53,55,59H,12-18,21-26,37,42,44-45H2,1-11H3/b20-19+,28-27+,33-29-,34-30-,40-38+,41-39+,46-31+,47-32+,48-35-,49-36-
Mol Wt
833.3389999999997
Smiles
CCCCCCCCC=CCCCCCCCC(=O)OC1CC(C(C(=C1)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C)(C)C
Mol Log P
16.99169999999997
In Ch Ikey
REMIIHDZKFPRJG-XVWNSADLSA-N
Num Hdonors
1
Drug Likeness
0.041
Num Hacceptors
3
Isomeric Smiles
CCCCCCCC/C=C/CCCCCCCC(=O)OC1CC(C(C(=C1)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C2=C(CC(CC2(C)C)O)C)/C)/C)(C)C
Canonical Smiles
CCCCCCCCC=CCCCCCCCC(=O)OC1CC(C(C(=C1)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C)(C)C
Molecular Weight
804.640
Molecular Formula
C56H84O3
Molecular Formula
C58H88O3
Molecular Formula
C58H88O3
Num Rotatable Bonds
26
Fda Maximum Daily Dose (Fdamdd)
0.999
Quantitative Estimate Of Drug Likeness（Qed）
0.041