Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 9Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5159
- Core Entity Id
- 8922
- Source Entity Count
- 1
- Preferred Name
- 3-penten-2-one
- Name En
- Pubchem Id
- 12248
- Smiles Canonical
- CC=CC(=O)C
- Molecular Formula
- C5H8O
- Molecular Weight
- 84.1180
- Inchikey
- LABTWGUMFABVFG-ONEGZZNKSA-N
- Inchi
- InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3
- Isomeric Smiles
- C/C=C/C(=O)C
- Cas Id
- Ob Score
- 50.2040
- Mol Logp
- 1.1515
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pent-3-En-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Penten-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-penten-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-penten-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pent-3-En-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pent-3-en-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pent-3-en-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pent-3-en-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pent-3-en-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3E)-pent-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-Penten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-Penten-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-Penten-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-pent-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-pent-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-pent-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-pent-3-ene-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-pent-3-ene-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
145017_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Oxo-3-pentene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxo-3-pentene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-01-00-02985 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
3-PENTEN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-PENTEN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-PENTEN-2-ONE (TRANS)
Role
alias
Source
TCMBank
Preferred
No
Name
3-Penten-2-one, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-penten-2-one, (3E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-penten-2-one, (3E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-penten-2-one, (3E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3102-33-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3102-33-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3102-33-8
Role
alias
Source
TCMBank
Preferred
No
Name
625-33-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
625-33-2
Role
alias
Source
HERB_v2
Preferred
No
Name
77042_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-37794
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030228735
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030228735
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1633505
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:89540
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:89540
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-054193
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-054193
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID0060800
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID0060800
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 210-888-3
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylidene acetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethylidene acetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3417
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl propenyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl propenyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00022547
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00022547
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 61468
Role
alias
Source
TCMBank
Preferred
No
Name
W341703_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC05227717
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3-Penten-2-One
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-3-Penten-2-One
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Pent-3-En-2-One(3E)-pent-3-en-2-one(E)-3-Penten-2-one(E)-pent-3-en-2-one(Z)-pent-3-ene-2-one145017_ALDRICH2-Oxo-3-pentene3-01-00-02985 (Beilstein Handbook Reference)3-PENTEN-2-ONE (TRANS)3-Penten-2-one, (E)-3-penten-2-one, (3E)-3102-33-8625-33-277042_FLUKAAI3-37794AKOS030228735BRN 1633505CHEBI:89540DB-054193DTXSID0060800EINECS 210-888-3Ethylidene acetoneFEMA No. 3417InChI=1/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3Methyl propenyl ketoneNS00022547NSC 61468W341703_ALDRICHZINC05227717trans-3-Penten-2-One
Cross References
Trusted external identifiers retained for this final record.
Cas
3102-33-8
Herb
HBIN009448HBIN039122
Npass
NPC17027NPC80063
Tcmid
33415
Tcmsp
MOL003091
Sym Map
SMIT05225
Pub Chem
122485356572637920
Tcmbank
TCMBANKIN008303TCMBANKIN031971
Etcm Ingredient
pent-3-en-2-one
Itcmdb Generated
ITX-INGREDIENT-867783FA9969
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+
Mol Wt
84.118
Smiles
CC=CC(=O)C
Mol Log P
1.1515
Version
v1,v2
In Ch Ikey
LABTWGUMFABVFG-ONEGZZNKSA-NLABTWGUMFABVFG-UHFFFAOYSA-N
Ob Score
50.20450.20419450.2041941
Suppress
0
Num Hdonors
0
Drug Likeness
0.435
Num Hacceptors
1
Isomeric Smiles
C/C=C/C(=O)CCC=CC(=O)C
Molecule Weight
84.13
Canonical Smiles
CC=CC(=O)C
Herb Alias Names
(E)-pent-3-en-2-oneMethyl propenyl ketone625-33-2(E)-3-Penten-2-one3102-33-8Ethylidene acetonetrans-3-Penten-2-One2-Oxo-3-pentene3-penten-2-one, (3E)-
Molecular Weight
84.060
Molecular Weight
84.1284.12 g/mol
Molecular Formula
C5H8O
Molecular Formula
C5H8O
Molecular Formula
C5H8O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.381
Quantitative Estimate Of Drug Likeness（Qed）
0.435