ITCMDBv1
IngredientID 6130

4-keto-4'-hydroxy-beta-carotene

C40H54O2

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6130
Core Entity Id
9997
Source Entity Count
1
Preferred Name
4-keto-4'-hydroxy-beta-carotene
Name En
Pubchem Id
11757672
Smiles Canonical
CC1=C(C(CCC1O)(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
C40H54O2
Molecular Weight
566.8700
Inchikey
RONAGRFBGGXGHB-DKLMTRRASA-N
Inchi
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,37,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
Isomeric Smiles
CC1=C(C(CCC1O)(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
10.7556
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
10
Drug Likeness
0.2670
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
4-keto-4'-hydroxy-beta-carotene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-keto-4'-hydroxy-beta-carotene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-keto-4'-hydroxy-beta-carotene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-2,4,4-trimethylcyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Hydroxyechinenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Hydroxyechinenone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-keto-4'-hydroxy-β-carotene
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:140610
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:140610
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2837625
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2837625
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-2,4,4-trimethylcyclohex-2-en-1-one3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one4'-Hydroxyechinenone4-keto-4'-hydroxy-β-caroteneCHEBI:140610SCHEMBL2837625

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010595
Tcmid
1219731401
Tcm Id
24360
Pub Chem
11757672
Tcmbank
TCMBANKIN037086

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,37,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
Mol Wt
566.8700000000002
Smiles
CC1=C(C(CCC1O)(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
10.75559999999999
In Ch Ikey
RONAGRFBGGXGHB-DKLMTRRASA-N
Mol2 Path
/TCM_database/2003_3d_all/4698.mol2
Reference
6
Num Hdonors
1
Drug Likeness
0.267
Num Hacceptors
2
Isomeric Smiles
CC1=C(C(CCC1O)(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(CCC1O)(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
4'-Hydroxyechinenone3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one3-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-2,4,4-trimethylcyclohex-2-en-1-oneSCHEMBL2837625CHEBI:140610
Molecular Weight
0
Molecular Formula
C40H54O2
Molecular Formula
C40H54O2
Num Rotatable Bonds
10