Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3314
- Core Entity Id
- 6869
- Source Entity Count
- 1
- Preferred Name
- 3,4-dehydrolycopen-16-al
- Name En
- Pubchem Id
- 5316458
- Smiles Canonical
- CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C=O)C)C)C)C
- Molecular Formula
- C40H52O
- Molecular Weight
- 548.8550
- Inchikey
- FPLASDSFNINBIY-QETLVAEPSA-N
- Inchi
- InChI=1S/C40H52O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-20,22-32H,12,21H2,1-9H3/b11-10+,22-13-,23-14-,27-15+,28-16+,30-17-,34-19+,35-20+,36-24+,37-25-,38-26-,39-29+,40-31+
- Isomeric Smiles
- CC(=CCC/C(=C/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C=C(\C)/C=C\C=C(/C)\C=O)/C)/C)/C)C
- Cas Id
- Ob Score
- 46.6440
- Mol Logp
- 11.8930
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Dehydrolycopen-16-Al
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4-Dehydrolycopen-16-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-Dehydrolycopen-16-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-dehydrolycopen-16-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dehydrolycopen-16-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E,4Z,6E,8E,10Z,12Z,14E,16E,18E,20Z,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaenal
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4Z,6E,8E,10Z,12Z,14E,16E,18E,20Z,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4Z,6E,8E,10Z,12Z,14E,16E,18E,20Z,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dehydrolycopen-16-al
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:228998
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228998
Role
alias
Source
itcmdb_public
Preferred
No
Name
千年不烂心
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN NIAN BU LAN XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bitter Nightshade Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,4Z,6E,8E,10Z,12Z,14E,16E,18E,20Z,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaenalCHEBI:228998千年不烂心QIAN NIAN BU LAN XINBitter Nightshade Fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007331
Npass
NPC26383
Tcmid
4943
Tcmsp
MOL005486
Sym Map
SMIT01127
Pub Chem
5316458
Tcmbank
TCMBANKIN012353TCMBANKIN054475
Etcm Ingredient
3,4-Dehydrolycopen-16-al
Itcmdb Generated
ITX-INGREDIENT-FD44EC9ED12CITX-INGREDIENT-E9FF1C9A6E57
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H52O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-20,22-32H,12,21H2,1-9H3/b11-10+,22-13-,23-14-,27-15+,28-16+,30-17-,34-19+,35-20+,36-24+,37-25-,38-26-,39-29+,40-31+
Mol Wt
548.8550000000002
Smiles
CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C=O)C)C)C)C
Mol Log P
11.89299999999998
Version
v1,v2
In Ch Ikey
FPLASDSFNINBIY-QETLVAEPSA-N
Ob Score
46.64446.6444525246.644453
Suppress
0
Tcm Name
千年不烂心
Tcm Name2
QIAN NIAN BU LAN XIN
Mol2 Path
/TCM_database/2003_3d_all/2072.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Bitter Nightshade Fruit
Drug Likeness
0.081
Num Hacceptors
1
Isomeric Smiles
CC(=CCC/C(=C/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C=C(\C)/C=C\C=C(/C)\C=O)/C)/C)/C)C
Molecule Weight
548.92
Canonical Smiles
CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C=O)C)C)C)C
Herb Alias Names
CHEBI:228998(2E,4Z,6E,8E,10Z,12Z,14E,16E,18E,20Z,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaenal
Molecular Weight
548.400
Molecular Weight
548.92
Molecule Formula
C40H52O
Molecular Formula
C40H52O
Molecular Formula
C40H52O
Molecular Formula
C40H52O
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.081