Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17844
- Core Entity Id
- 23007
- Source Entity Count
- 1
- Preferred Name
- Echinenone
- Name En
- Pubchem Id
- 5281236
- Smiles Canonical
- CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
- Molecular Formula
- C40H54O
- Molecular Weight
- 550.8710
- Inchikey
- QXNWZXMBUKUYMD-QQGJMDNJSA-N
- Inchi
- InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
- Isomeric Smiles
- CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C
- Cas Id
- Ob Score
- Mol Logp
- 11.7848
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Echinenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Echinenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Echinenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
echinenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
432-68-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
432-68-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Echinenone/ (Myxoxanthin)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Echinenone/ (Myxoxanthin)
Role
alias
Source
HERB_v2
Preferred
No
Name
LJ5IO02MNQ
Role
alias
Source
HERB_v2
Preferred
No
Name
LJ5IO02MNQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
all-trans-Echinenone
Role
alias
Source
HERB_v2
Preferred
No
Name
all-trans-Echinenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
aphanin
Role
alias
Source
HERB_v2
Preferred
No
Name
aphanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta,beta-Caroten-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta,beta-Caroten-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
myoxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
myoxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one432-68-8Echinenone/ (Myxoxanthin)LJ5IO02MNQall-trans-Echinenoneaphaninbeta,beta-Caroten-4-onemyoxanthin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024799
Npass
NPC44155
Tcmid
6687
Pub Chem
5281236
Tcmbank
TCMBANKIN010144
Etcm Ingredient
Echinenone
Itcmdb Generated
ITX-INGREDIENT-E9CA3CFC56F1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
Mol Wt
550.8710000000003
Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
Mol Log P
11.78479999999998
In Ch Ikey
QXNWZXMBUKUYMD-QQGJMDNJSA-N
Num Hdonors
0
Drug Likeness
0.247
Num Hacceptors
1
Isomeric Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C
Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
Herb Alias Names
432-68-8beta,beta-Caroten-4-oneall-trans-EchinenoneaphaninmyoxanthinLJ5IO02MNQEchinenone/ (Myxoxanthin).beta.,.beta.-Caroten-4-one2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Molecular Weight
550.420
Molecular Weight
550.9 g/mol
Molecular Formula
C40H54O
Molecular Formula
C40H54O
Molecular Formula
C40H54O
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.841
Quantitative Estimate Of Drug Likeness（Qed）
0.247