Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33050
- Core Entity Id
- 39928
- Source Entity Count
- 1
- Preferred Name
- Semi-alpha-carotenone
- Name En
- Pubchem Id
- 134755932
- Smiles Canonical
- CC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)CCCC(=O)C)C)C)(C)C
- Molecular Formula
- C40H56O2
- Molecular Weight
- 568.8860
- Inchikey
- OPGDFUSKKYCZKS-NTXLUARGSA-N
- Inchi
- InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
- Isomeric Smiles
- CC1=CCCC([C@H]1/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)CCCC(=O)C)/C)/C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 11.2897
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.1120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Semi-Alpha-Carotenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Semi-Alpha-Carotenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Semi-alpha-carotenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Semi-alpha-carotenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Semi-alpha-carotenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
semi-alpha-carotenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-((1R)-2,6,6-trimethylcyclohex-2-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
27840-51-3
Role
alias
Source
HERB_v2
Preferred
No
Name
27840-51-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q63398414
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63398414
Role
alias
Source
itcmdb_public
Preferred
No
Name
Semi-I+--carotenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Semi-I+--carotenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
semi-α-carotenone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-((1R)-2,6,6-trimethylcyclohex-2-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione27840-51-3Q63398414Semi-I+--carotenonesemi-α-carotenone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043668
Tcmid
1967925305
Sym Map
SMIT26744
Pub Chem
134755932
Tcmbank
TCMBANKIN039322
Etcm Ingredient
Semi-alpha-carotenone
Itcmdb Generated
ITX-INGREDIENT-34EDABF42478ITX-INGREDIENT-9808904B644D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
Mol Wt
568.8860000000003
Smiles
CC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)CCCC(=O)C)C)C)(C)C
Mol Log P
11.28969999999999
Version
v2
In Ch Ikey
OPGDFUSKKYCZKS-NTXLUARGSA-N
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/7639.mol2
Reference
6
Num Hdonors
0
Drug Likeness
0.112
Num Hacceptors
2
Isomeric Smiles
CC1=CCCC([C@H]1/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)CCCC(=O)C)/C)/C)(C)C
Canonical Smiles
CC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)CCCC(=O)C)C)C)(C)C
Herb Alias Names
(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-((1R)-2,6,6-trimethylcyclohex-2-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dioneSemi-I+--carotenoneQ6339841427840-51-3
Molecular Weight
636.490
Molecular Weight
568.9 g/mol
Molecular Formula
C45H64O2
Molecular Formula
C40H56O2
Molecular Formula
C40H56O2
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.882
Quantitative Estimate Of Drug Likeness（Qed）
0.065