Relationship Network
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Herb: 7Ingredient: 1Target: 24Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8148
- Core Entity Id
- 12229
- Source Entity Count
- 1
- Preferred Name
- Aristolone
- Name En
- Pubchem Id
- 165536
- Smiles Canonical
- CC1CCC(=O)C2=C1C(=CC(=C2O)O)C
- Molecular Formula
- C12H14O3
- Molecular Weight
- 206.2410
- Inchikey
- KYSQRDALWNPYGB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O3/c1-6-3-4-8(13)11-10(6)7(2)5-9(14)12(11)15/h5-6,14-15H,3-4H2,1-2H3
- Isomeric Smiles
- CC1CCC(=O)C2=C1C(=CC(=C2O)O)C
- Cas Id
- 6831-17-0
- Ob Score
- 41.9960
- Mol Logp
- 2.4862
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7, 8-Dihydroxy-4,5-Dimethyl-3,4-Dihydronaphthalen-1( 2H ) -One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-aristolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7, 8-Dihydroxy-4,5-Dimethyl-3,4-Dihydronaphthalen-1( 2H ) -One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7, 8-dihydroxy-4,5-dimethyl-3,4-dihydronaphthalen-1( 2H ) -one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,8-dihydroxy-4,5-dimethyl-3,4-dihydronaphthalen-1( 2h ) -one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,8-dihydroxy-4,5-dimethyl-3,4-dihydronaphthalen-1( 2h ) -one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aristolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aristolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aristolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aristolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1aR,7R,7aR,7bS)-1,1,7,7a-Tetramethyl-1,1a,4,5,6,7,7a,7b-octahydro-2H-cyclopropa[a]naphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,7R,7aR,7bS)-1,1,7,7a-Tetramethyl-1,1a,4,5,6,7,7a,7b-octahydro-2H-cyclopropa[a]naphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa(a)naphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(7R,7aR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
25274-27-5
Role
alias
Source
HERB_v2
Preferred
No
Name
25274-27-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Cyclopropa(a)naphthalen-2-one, 1,1a,4,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aalpha,7alpha,7aalpha,7balpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Cyclopropa(a)naphthalen-2-one, 1,1a,4,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aalpha,7alpha,7aalpha,7balpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Cyclopropa(a)naphthalen-2-one, 1,1a,4,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aalpha,7alpha,7aalpha,7balpha)-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Cyclopropa[a]naphthalen-2-one, 1,1a.beta.,4,5,6,7,7a,7b.beta.-octahydro-1,1,7.beta.,7a.beta.-tetramethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
62192-86-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
62192-86-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6831-17-0
Role
alias
Source
TCMBank
Preferred
No
Name
6831-17-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6831-17-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Dihydroxy-4,5-dimethyl-3,4-dihydronaphthalen-1(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dihydroxy-4,5-dimethyl-3,4-dihydronaphthalen-1(2H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O5EP0
Role
alias
Source
TCMBank
Preferred
No
Name
Aristofone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristofone
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristol-9-en-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristol-9-en-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristol-9-en-8-one #
Role
alias
Source
TCMBank
Preferred
No
Name
Aristolone, (-)-isomer
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolone, (-)-isomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10811008
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10811008
Role
alias
Source
itcmdb_public
Preferred
No
Name
UGVIZCBJCSXBCJ-RQIDDHSMSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
aristolone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7, 8-Dihydroxy-4,5-Dimethyl-3,4-Dihydronaphthalen-1( 2H ) -One(-)-aristolone7,8-dihydroxy-4,5-dimethyl-3,4-dihydronaphthalen-1( 2h ) -one(1aR,7R,7aR,7bS)-1,1,7,7a-Tetramethyl-1,1a,4,5,6,7,7a,7b-octahydro-2H-cyclopropa[a]naphthalen-2-one(1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa(a)naphthalen-2-one(1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one(7R,7aR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one25274-27-52H-Cyclopropa(a)naphthalen-2-one, 1,1a,4,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aalpha,7alpha,7aalpha,7balpha)-2H-Cyclopropa[a]naphthalen-2-one, 1,1a.beta.,4,5,6,7,7a,7b.beta.-octahydro-1,1,7.beta.,7a.beta.-tetramethyl-62192-86-36831-17-07,8-Dihydroxy-4,5-dimethyl-3,4-dihydronaphthalen-1(2H)-oneAC1O5EP0AristofoneAristol-9-en-8-oneAristol-9-en-8-one #Aristolone, (-)-isomerDTXSID10811008UGVIZCBJCSXBCJ-RQIDDHSMSA-N
Cross References
Trusted external identifiers retained for this final record.
Cas
6831-17-0
Herb
HBIN012979HBIN016827
Npass
NPC224246
Tcmid
172331745
Tcmsp
MOL003546MOL008304MOL008942
Sym Map
SMIT05601SMIT09612SMIT10143SMIT14379
Tcm Id
6652
Pub Chem
165536643265171388964
Tcmbank
TCMBANKIN025926TCMBANKIN049727
Etcm Ingredient
(-)-aristolone
Itcmdb Generated
ITX-INGREDIENT-3F7C37ED08B9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H14O3/c1-6-3-4-8(13)11-10(6)7(2)5-9(14)12(11)15/h5-6,14-15H,3-4H2,1-2H3InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1
Mol Wt
206.241218.34
Cas Id
6831-17-0
Smiles
CC1CCC(=O)C2=C1C(=CC(=C2O)O)CCC1CCCC2=CC(=O)C3C(C12C)C3(C)C
Mol Log P
2.4862200000000013.594000000000003
Version
v1,v2
In Ch Ikey
KYSQRDALWNPYGB-UHFFFAOYSA-NUGVIZCBJCSXBCJ-JWFUOXDNSA-N
Ob Score
41.99641.996241.9962004545.3074896645.30748966;43.9126857645.30749
Suppress
01
Mol2 Path
/TCM_database/2007_3d_all/01723.mol2
Reference
660
Num Hdonors
02
Drug Likeness
0.6070.641
Num Hacceptors
13
Isomeric Smiles
CC1CCC(=O)C2=C1C(=CC(=C2O)O)CC[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@@]12C)C3(C)C
Molecule Weight
206.26218.37
Canonical Smiles
CC1CCC(=O)C2=C1C(=CC(=C2O)O)CCC1CCCC2=CC(=O)C3C(C12C)C3(C)C
Herb Alias Names
62192-86-3DTXSID108110087,8-Dihydroxy-4,5-dimethyl-3,4-dihydronaphthalen-1(2H)-one
Molecular Weight
218.170
Molecular Weight
218.33
Molecule Formula
C15H22O
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Molecular Formula
C12H14O3C15H22O
Num Rotatable Bonds
0
Link Ingredient Id
5601.0
Fda Maximum Daily Dose (Fdamdd)
0.682
Quantitative Estimate Of Drug Likeness（Qed）
0.568