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
- 25074
- Core Entity Id
- 31065
- Source Entity Count
- 1
- Preferred Name
- Lutein-3-palmitate
- Name En
- Pubchem Id
- 5319113
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=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
- C56H86O3
- Molecular Weight
- 807.3010
- Inchikey
- MLNBLHZHPFTDGG-STIMEWSDSA-N
- Inchi
- InChI=1S/C56H86O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-35-54(58)59-51-41-49(7)53(56(10,11)43-51)39-37-47(5)34-28-32-45(3)30-26-25-29-44(2)31-27-33-46(4)36-38-52-48(6)40-50(57)42-55(52,8)9/h25-34,36-40,50-52,57H,12-24,35,41-43H2,1-11H3/b26-25+,31-27-,32-28-,38-36+,39-37+,44-29+,45-30+,46-33-,47-34-
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=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
- 16.4355
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lutein-3-palmitate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lutein-3-palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lutein-3-palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lutein-3-palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033795
Npass
NPC300606
Tcmid
13128
Pub Chem
5319113
Tcmbank
TCMBANKIN020381
Etcm Ingredient
Lutein-3-palmitate
Itcmdb Generated
ITX-INGREDIENT-2F22EA4470EF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C56H86O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-35-54(58)59-51-41-49(7)53(56(10,11)43-51)39-37-47(5)34-28-32-45(3)30-26-25-29-44(2)31-27-33-46(4)36-38-52-48(6)40-50(57)42-55(52,8)9/h25-34,36-40,50-52,57H,12-24,35,41-43H2,1-11H3/b26-25+,31-27-,32-28-,38-36+,39-37+,44-29+,45-30+,46-33-,47-34-
Mol Wt
807.3009999999999
Smiles
CCCCCCCCCCCCCCCC(=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
16.43549999999996
In Ch Ikey
MLNBLHZHPFTDGG-STIMEWSDSA-N
Num Hdonors
1
Drug Likeness
0.043
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCC(=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
CCCCCCCCCCCCCCCC(=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
492.360
Molecular Formula
C33H48O3
Molecular Formula
C56H86O3
Molecular Formula
C56H86O3
Num Rotatable Bonds
25
Fda Maximum Daily Dose (Fdamdd)
0.985
Quantitative Estimate Of Drug Likeness（Qed）
0.210