ITCMDBv1
IngredientID 5239

4_4'-diketo-3-hydroxy-beta-carotene

C40H52O3

Back to Browse

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
5239
Core Entity Id
9011
Source Entity Count
1
Preferred Name
4_4'-diketo-3-hydroxy-beta-carotene
Name En
Pubchem Id
10303691
Smiles Canonical
[C@]1([H])(O[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(\C([H])=C([H])\C(\C([H])([H])[H])=C([H])/C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])\C([ H])=C(/C([H])([H])[H])\C([H])=C([H])\C2=C(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])=C(C([H])([H])[H])C1=O
Molecular Formula
C40H52O3
Molecular Weight
580.8530
Inchikey
OOUTWVMJGMVRQF-ROKXECAJSA-N
Inchi
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
Isomeric Smiles
CC1=C(C(CCC1=O)(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)C(CC2(C)C)O)C)/C)/C
Cas Id
Ob Score
Mol Logp
9.9346
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
10
Drug Likeness
0.2620
Polar Surface Area
54.4000
Molecular Volume
Alogp

Names

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

Name
4,4'-Diketo-3-Hydroxy-Beta-Carotene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4,4'-Diketo-3-Hydroxy-Beta-Carotene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,4'-Diketo-3-hydroxy-beta-carotene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,4'-diketo-3-hydroxy-beta-carotene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4_4'-diketo-3-hydroxy-beta-carotene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4_4'-diketo-3-hydroxy-beta-carotene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
鲫鱼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Crucian Carp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Hydroxy-4,4'-diketo-beta-carotene
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Hydroxy-4,4'-diketo-beta-carotene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-4,4'-diketo-beta-carotene
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-4,4'-diketo-beta-carotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-beta,beta-carotene-4,4'-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Hydroxy-beta,beta-carotene-4,4'-dione
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxycanthaxanthin
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Hydroxycanthaxanthin
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxycanthaxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxycanthaxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4'-Diketo-3-hydroxy-beta-carotene
Role
alias
Source
TCMBank
Preferred
No
Name
4,4'-Diketo-3-hydroxy-beta-carotene
Role
alias
Source
SymMap_v2
Preferred
No
Name
4,4'-diketo-3-hydroxy-β-carotene
Role
alias
Source
TCMBank
Preferred
No
Name
4418-72-8
Role
alias
Source
TCMBank
Preferred
No
Name
4418-72-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4418-72-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
4418-72-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Adonirubin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adonirubin
Role
alias
Source
HERB_v2
Preferred
No
Name
All-trans-adonirubin
Role
alias
Source
itcmdb_public
Preferred
No
Name
All-trans-adonirubin
Role
alias
Source
SymMap_v2
Preferred
No
Name
All-trans-adonirubin
Role
alias
Source
TCMBank
Preferred
No
Name
All-trans-adonirubin
Role
alias
Source
HERB_v2
Preferred
No
Name
HFX9MQ934U
Role
alias
Source
HERB_v2
Preferred
No
Name
HFX9MQ934U
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenicoxanthin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phenicoxanthin
Role
alias
Source
TCMBank
Preferred
No
Name
Phenicoxanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenicoxanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL149807
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL149807
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-HFX9MQ934U
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-HFX9MQ934U
Role
alias
Source
HERB_v2
Preferred
No
Name
beta,beta-Carotene-4,4'-dione, 3-hydroxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
beta,beta-Carotene-4,4/'-dione, 3-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Carotene-4,4'-dione, 3-hydroxy-, all-trans-
Role
alias
Source
SymMap_v2
Preferred
No
Name
beta-Carotene-4,4'-dione, 3-hydroxy-, all-trans-
Role
alias
Source
TCMBank
Preferred
No
Name
rac-Adonirubin
Role
alias
Source
HERB_v2
Preferred
No
Name
rac-Adonirubin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4,4'-Diketo-3-Hydroxy-Beta-Carotene鲫鱼JIN YUCrucian Carp3-Hydroxy-4,4'-diketo-beta-carotene3-Hydroxy-beta,beta-carotene-4,4'-dione3-Hydroxycanthaxanthin4,4'-diketo-3-hydroxy-β-carotene4418-72-8AdonirubinAll-trans-adonirubinHFX9MQ934UPhenicoxanthinSCHEMBL149807UNII-HFX9MQ934Ubeta,beta-Carotene-4,4'-dione, 3-hydroxy-beta,beta-Carotene-4,4/'-dione, 3-hydroxy-beta-Carotene-4,4'-dione, 3-hydroxy-, all-trans-rac-Adonirubin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009939HBIN009940
Npass
NPC145200
Tcmid
258606189
Sym Map
SMIT18989
Tcm Id
24350
Pub Chem
10303691
Tcmbank
TCMBANKIN029449TCMBANKIN050143
Etcm Ingredient
4,4'-Diketo-3-hydroxy-beta-carotene
Itcmdb Generated
ITX-INGREDIENT-F9182C291BEC

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
Mol Wt
580.8530000000003
Smiles
[C@]1([H])(O[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(\C([H])=C([H])\C(\C([H])([H])[H])=C([H])/C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])\C([ H])=C(/C([H])([H])[H])\C([H])=C([H])\C2=C(C([H])([H])[H])C(=O)C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])=C(C([H])([H])[H])C1=O
Mol Log P
9.934599999999996
Version
v1,v2
In Ch Ikey
OOUTWVMJGMVRQF-ROKXECAJSA-N
Suppress
0
Tcm Name
鲫鱼
Tcm Name2
JIN YU
Mol2 Path
/TCM_database/2003_3d_all/2472.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Crucian Carp
Drug Likeness
0.262
Num Hacceptors
3
Isomeric Smiles
CC1=C(C(CCC1=O)(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)C(CC2(C)C)O)C)/C)/C
Canonical Smiles
CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
Molecular Weight
580.390
Molecular Weight
0580.8 g/mol
Molecular Formula
C40H52O3
Molecular Formula
C40H52O3
Molecular Formula
C40H52O3
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.191