Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21133
- Core Entity Id
- 26675
- Source Entity Count
- 1
- Preferred Name
- Helenien
- Name En
- Pubchem Id
- 5281240
- 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)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C
- Molecular Formula
- C72H116O4
- Molecular Weight
- 1045.7160
- Inchikey
- YHGJHDJZIOYZIR-URPSFYETSA-N
- Inchi
- InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=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/[C@H]2C(=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)/C)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 22.4677
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 40
- Drug Likeness
- 0.0270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Helenien
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Helenien
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Helenien
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
helenien
Role
preferred
Source
TCMBank
Preferred
Yes
Name
547-17-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
547-17-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Adaptinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adaptinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Adaptinol (TN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Adaptinol (TN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Helenien (JAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Helenien (JAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Lutein dipalmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lutein dipalmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
Xantofyl Palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xantofyl Palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
Xantofyl palmitate (INN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xantofyl palmitate [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
547-17-1AdaptinolAdaptinol (TN)Helenien (JAN)Lutein dipalmitateXantofyl PalmitateXantofyl palmitate (INN)Xantofyl palmitate [INN][(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028927
Tcmid
9289
Pub Chem
5281240
Tcmbank
TCMBANKIN017478
Etcm Ingredient
Helenien
Itcmdb Generated
ITX-INGREDIENT-5C3F3C931D50
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1
Mol Wt
1045.715999999999
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)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C
Mol Log P
22.46770000000001
In Ch Ikey
YHGJHDJZIOYZIR-URPSFYETSA-N
Num Hdonors
0
Drug Likeness
0.027
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=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/[C@H]2C(=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)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)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C
Herb Alias Names
547-17-1Xantofyl PalmitateLutein dipalmitateAdaptinolXantofyl palmitate [INN]Adaptinol (TN)Helenien (JAN)Xantofyl palmitate (INN)[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate
Molecular Weight
1044.890
Molecular Weight
1045.7 g/mol
Molecular Formula
C72H116O4
Molecular Formula
C72H116O4
Molecular Formula
C72H116O4
Num Rotatable Bonds
40
Fda Maximum Daily Dose (Fdamdd)
0.990
Quantitative Estimate Of Drug Likeness（Qed）
0.027