Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 9Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5452
- Core Entity Id
- 9251
- Source Entity Count
- 1
- Preferred Name
- 473-08-5
- Name En
- Pubchem Id
- 10632629
- Smiles Canonical
- C=C1CC[C@]2(C)CC[C@@H](C(=C)C)CC2=C1C
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- KUFXJZXMWHNCEH-DOMZBBRYSA-N
- Inchi
- InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3
- Isomeric Smiles
- CC1=C2CC(CCC2(CCC1=O)C)C(=C)C
- Cas Id
- 473-08-5
- Ob Score
- 35.3700
- Mol Logp
- 4.0483
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6070
- Polar Surface Area
- 0.0000
- Molecular Volume
- 211.9700
- Alogp
- 5.0030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4Ar,7R)-7-Isopropenyl-1,4A-Dimethyl-3,4,5,6,7,8-Hexahydronaphthalen-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
473-08-5
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4Ar,7R)-7-Isopropenyl-1,4A-Dimethyl-3,4,5,6,7,8-Hexahydronaphthalen-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4aR,7R)-7-isopropenyl-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4ar,7r)-7-isopropenyl-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4ar,7r)-7-isopropenyl-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,11-eudesmadien-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,11-eudesmadien-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,11-eudesmadien-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
473-08-5
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
473-08-5
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
473-08-5
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
473-08-5
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alpha-Cyperone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-cyperone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-cyperone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-cyperone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-cyperone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香附
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANH FU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-4,11-Eudesmadien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-4,11-Eudesmadien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-a-Cyperone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-a-Cyperone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-alpha-Cyperone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-) Epi-.alpha.-Cyperone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-10-EPI-ALPHA-CYPERONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-10-EPI-ALPHA-CYPERONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-10-epi-
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-10-epi-|A-Cyperone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4AR,7R)-1,4a-dimethyl-7-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4AR,7R)-1,4a-dimethyl-7-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,7R)-7-isopropenyl-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS-cis)-4,4a,5,6,7,8-Hexahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(3H)-naphthalenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS-cis)-4,4a,5,6,7,8-Hexahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(3H)-naphthalenone
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS-cis)-4,4a,5,6,7,8-Hexahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(3H)-naphthalenone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
132983-05-2
Role
alias
Source
HERB_v2
Preferred
No
Name
132983-05-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (4aS-cis)-
Role
alias
Source
TCMBank
Preferred
No
Name
2303-31-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2303-31-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
473-08-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
473-08-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80919
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2268864
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2268864
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0892525
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0892525
Role
alias
Source
itcmdb_public
Preferred
No
Name
E89035
Role
alias
Source
HERB_v2
Preferred
No
Name
E89035
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eudesma-4,11-dien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Eudesma-4,11-dien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-156750
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-156750
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC118866
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC118866
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12917916
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12917916
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZL24SG1C2D
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZL24SG1C2D
Role
alias
Source
HERB_v2
Preferred
No
Name
[4aR,(-)]-4,4a,5,6,7,8-Hexahydro-1,4aalpha-dimethyl-7beta-(1-methylethenyl)naphthalene-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4aR,(-)]-4,4a,5,6,7,8-Hexahydro-1,4aalpha-dimethyl-7beta-(1-methylethenyl)naphthalene-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Cyperone
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-.alpha.-Cyperone, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-cyperone
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4Ar,7R)-7-Isopropenyl-1,4A-Dimethyl-3,4,5,6,7,8-Hexahydronaphthalen-2-One4,11-eudesmadien-3-oneAlpha-Cyperone香附XIANH FU(+)-4,11-Eudesmadien-3-one(+)-a-Cyperone(+)-alpha-Cyperone(-) Epi-.alpha.-Cyperone(-)-10-EPI-ALPHA-CYPERONE(-)-10-epi-(-)-10-epi-|A-Cyperone(4AR,7R)-1,4a-dimethyl-7-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one(4aR,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one(4aS,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one(4aS,7R)-7-isopropenyl-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one(4aS-cis)-4,4a,5,6,7,8-Hexahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(3H)-naphthalenone1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one132983-05-22(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (4aS-cis)-2303-31-3CHEBI:80919CHEMBL2268864CS-0892525E89035Eudesma-4,11-dien-3-oneHY-156750NSC118866SCHEMBL12917916ZL24SG1C2D[4aR,(-)]-4,4a,5,6,7,8-Hexahydro-1,4aalpha-dimethyl-7beta-(1-methylethenyl)naphthalene-2(3H)-oneepi-.alpha.-Cyperone, (-)-α-cyperone5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
473-08-5
Hit
C0799
Herb
HBIN009810HBIN010088HBIN010232HBIN015481
Npass
NPC272493NPC56905
Tcmid
244094579
Tcmsp
MOL004030MOL007914
Sym Map
SMIT02122SMIT06015SMIT09266SMIT14877
Tcm Id
2149969337943
Pub Chem
10632629273568461738656452086
Tcmbank
TCMBANKIN011530TCMBANKIN018353TCMBANKIN036177TCMBANKIN042392
Etcm Ingredient
Alpha-cyperone
Itcmdb Generated
ITX-INGREDIENT-8B01451B2183
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.28063
Jx
2.344
Jy
2.344
Bic
0.75906
Cic
0.71936
Phi
2.8567
Sic
0.82015
Log D
5.003
Sc 0
16
Sc 1
17
Sc 2
26
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
5.003
Chi 0
11.9223
Chi 1
7.43817
Chi 2
7.41407
In Ch I
InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15+/m1/s1InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15-/m1/s1
Mol Wt
218.3399999999999
Pmi X
65.4733
Cas Id
473-08-5
Energy
2.89
Sc 3 C
9
Sc 3 P
34
Smiles
C1([H])([H])C(=C([H])[H])C(C([H])([H])[H])=C2[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C2([H])[H])C1([H])[H]CC1=C2CC(CCC2(CCC1=O)C)C(=C)C
Zagreb
86
37 Flag
37
Chi 3 C
1.84858
Chi 3 P
6.18394
Chi V 0
11.0271
Chi V 1
6.47649
Chi V 2
6.05384
C Count
16
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.20415
Mol Log P
4.048300000000003
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.511
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.97095
In Ch Ikey
KUFXJZXMWHNCEH-DOMZBBRYSA-NKUFXJZXMWHNCEH-IUODEOHRSA-NKUFXJZXMWHNCEH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
35.3735.37040235.3704023435.53435.534482935.534483
Suppress
0
Tcm Name
香附
Admet Bbb
1.392
Chi V 3 C
1.4154
Chi V 3 P
4.88212
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
0
Hbd Count
0
Iac Total
38.838
Jurs Rasa
1
Jurs Rncg
0.12773
Jurs Rncs
6.94179
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
398.518
Jurs Tasa
398.518
Jurs Tpsa
0
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
63.0044
Shadow Xz
42.2542
Shadow Yz
29.0079
Shadow Nu
2.12594
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/5.理气药(22-22)/香附/structure/alpha-cyperone.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.698
Kappa 2 Am
3.90726
Kappa 3 Am
1.93524
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
8.345
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
5.913
Es Sum S Ch3
6.906
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-398.518
Jurs Dpsa 3
22.8587
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.78131
Jurs Fnsa 3
-0.05736
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
398.518
Jurs Pnsa 2
-311.366
Jurs Pnsa 3
-22.8587
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
158.817
Jurs Wnsa 2
-124.085
Jurs Wnsa 3
-9.10962
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
XIANH FU
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
0
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.403
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.711
Es Sum Sss Nh
0
Es Sum Ssss C
0.469
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
5.003
Admet Ext Ppb
2.36485
Drug Likeness
0.607
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
2
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
1.85306
Shadow Xyfrac
0.66583
Shadow Xzfrac
0.62758
Shadow Yzfrac
0.65172
Strain Energy
0.61
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
216.188
Molecular Sasa
423.943
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9639
Shadow Ylength
7.90916
Shadow Zlength
5.62757
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=C2CC(CCC2(CCC1=O)C)C(=C)CCC1=C2C[C@@H](CC[C@@]2(CCC1=O)C)C(=C)CCC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(=C)C
Molecular Savol
361.43
Molecule Weight
218.37
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.99799
Admet Solubility
-5.916
Canonical Smiles
CC1=C2CC(CCC2(CCC1=O)C)C(=C)C
Herb Alias Names
(+)-4,11-Eudesmadien-3-one1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one[4aR,(-)]-4,4a,5,6,7,8-Hexahydro-1,4aalpha-dimethyl-7beta-(1-methylethenyl)naphthalene-2(3H)-one(+)-alpha-Cyperone132983-05-22303-31-3NSC118866(-) Epi-.alpha.-Cyperoneepi-.alpha.-Cyperone, (-)-SCHEMBL12917916
Minimized Energy
2.28
Molecular Weight
218.170
Molecular Volume
211.97
Molecular Weight
216.362218.33
Molecule Formula
C15H22O
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C15H22OC16H24
Molecular Formula
C15H22O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.288
Admet Ext Hepatotoxic
-5.803
Admet Unknown Alog P98
0
Molecular Surface Area
266.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
10.0433
Fda Maximum Daily Dose (Fdamdd)
0.108
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0299
Admet Ext Ppb Applicability#Mdpvalue
0.894152
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.62787
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002763
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.186516
Quantitative Estimate Of Drug Likeness（Qed）
0.610