Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25073
- Core Entity Id
- 31064
- Source Entity Count
- 1
- Preferred Name
- Lutein-3-linolenate
- Name En
- Pubchem Id
- 6325551
- Smiles Canonical
- CCC=CCC=CCC=CCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C)C
- Molecular Formula
- C58H84O3
- Molecular Weight
- 829.3070
- Inchikey
- QDCQOKGGYSYLJF-HRGDZSMQSA-N
- Inchi
- InChI=1S/C58H84O3/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/h13-14,16-17,19-20,27-36,38-42,52-54,59H,12,15,18,21-26,37,43-45H2,1-11H3/b14-13-,17-16-,20-19?,28-27+,33-29-,34-30-,40-38+,41-39+,46-31+,47-32+,48-35-,49-36-
- Isomeric Smiles
- CC/C=C\C/C=C\CC=CCCCCCCCC(=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=C/C2C(=CC(CC2(C)C)O)C)/C)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 16.5437
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 24
- Drug Likeness
- 0.0460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lutein-3-linolenate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lutein-3-linolenate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lutein-3-linolenate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lutein-3-linolenate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033794
Npass
NPC19074
Tcmid
13126
Pub Chem
6325551
Tcmbank
TCMBANKIN004014
Etcm Ingredient
Lutein-3-linolenate
Itcmdb Generated
ITX-INGREDIENT-F1FEA51CF768
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C58H84O3/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/h13-14,16-17,19-20,27-36,38-42,52-54,59H,12,15,18,21-26,37,43-45H2,1-11H3/b14-13-,17-16-,20-19?,28-27+,33-29-,34-30-,40-38+,41-39+,46-31+,47-32+,48-35-,49-36-
Mol Wt
829.3069999999999
Smiles
CCC=CCC=CCC=CCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C)C
Mol Log P
16.54369999999996
In Ch Ikey
QDCQOKGGYSYLJF-HRGDZSMQSA-N
Num Hdonors
1
Drug Likeness
0.046
Num Hacceptors
3
Isomeric Smiles
CC/C=C\C/C=C\CC=CCCCCCCCC(=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=C/C2C(=CC(CC2(C)C)O)C)/C)/C)C
Canonical Smiles
CCC=CCC=CCC=CCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C)C
Molecular Weight
758.560
Molecular Formula
C53H74O3
Molecular Formula
C58H84O3
Molecular Formula
C58H84O3
Num Rotatable Bonds
24
Fda Maximum Daily Dose (Fdamdd)
0.998
Quantitative Estimate Of Drug Likeness（Qed）
0.081