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: 7Ingredient: 1Target: 10Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27330
- Core Entity Id
- 33565
- Source Entity Count
- 1
- Preferred Name
- Neocnidilide
- Name En
- Pubchem Id
- 3083857
- Smiles Canonical
- CCCC[C@@H]1OC(=O)C2=CCCC[C@H]21
- Molecular Formula
- C12H18O2
- Molecular Weight
- 194.2740
- Inchikey
- UPJFTVFLSIQQAV-KOLCDFICSA-N
- Inchi
- InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1
- Isomeric Smiles
- CCCC[C@H]1[C@@H]2CCCC=C2C(=O)O1
- Cas Id
- 4567-33-3
- Ob Score
- 65.0320
- Mol Logp
- 2.8285
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6460
- Polar Surface Area
- 26.3000
- Molecular Volume
- 174.9200
- Alogp
- 3.3730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1(3H)-Isobenzofuranone, 3-Butyl-3A,4,5,6-Tetrahydro-, Cis-(-)-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1(3H)-Isobenzofuranone, 3-Butyl-3A,4,5,6-Tetrahydro-, Cis-(-)-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, cis-(-)-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1(3h)-isobenzofuranone,3-butyl-3a,4,5,6-tetrahydro-,cis-(-)-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1(3h)-isobenzofuranone,3-butyl-3a,4,5,6-tetrahydro-,cis-(-)-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neocnidilide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neocnidilide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neocnidilide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neocnidilide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
neocnidilide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茶芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA XIONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chaxiong Ligusticum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,3aR)-(-)-Sedanolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3aR)-(-)-Sedanolide
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, cis-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, cis-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4567-33-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4567-33-3
Role
alias
Source
TCMBank
Preferred
No
Name
4567-33-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
9GXU758IFX
Role
alias
Source
HERB_v2
Preferred
No
Name
9GXU758IFX
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80853
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80853
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70196580
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70196580
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neocnidilide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neocnidilide
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9GXU758IFX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9GXU758IFX
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Sedanolide
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Sedanolide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1(3H)-Isobenzofuranone, 3-Butyl-3A,4,5,6-Tetrahydro-, Cis-(-)-1(3h)-isobenzofuranone,3-butyl-3a,4,5,6-tetrahydro-,cis-(-)-茶芎CHA XIONGChaxiong Ligusticum(3S,3aR)-(-)-Sedanolide(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one4567-33-39GXU758IFXCHEBI:80853DTXSID70196580UNII-9GXU758IFXtrans-Sedanolide
Cross References
Trusted external identifiers retained for this final record.
Cas
4567-33-3
Herb
HBIN001240HBIN036591
Npass
NPC187568NPC40295
Tcmid
15362
Tcmsp
MOL002136MOL002207
Sym Map
SMIT00486SMIT04499
Tcm Id
12016212472379
Pub Chem
3083857
Tcmbank
TCMBANKIN011769TCMBANKIN053373TCMBANKIN060834
Etcm Ingredient
Neocnidilide
Itcmdb Generated
ITX-INGREDIENT-76E6B570FE14ITX-INGREDIENT-A10D2110E0DDITX-INGREDIENT-BAF344744BF6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32486
Jx
1.9855
Jy
2.05553
Bic
0.81342
Cic
0.48249
Phi
3.0162
Sic
0.87327
Log D
3.373
Sc 0
14
Sc 1
15
Sc 2
20
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
3.373
Chi 0
9.96625
Chi 1
6.82569
Chi 2
5.72746
In Ch I
InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1
Mol Wt
194.274
Pmi X
59.0371
Cas Id
4567-33-3
Energy
27.62
Sc 3 C
4
Sc 3 P
27
Smiles
C1([H])([H])C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC2=O)C2=C([H])C1([H])[H]CCCCC1C2CCCC=C2C(=O)O1
Zagreb
70
Chi 3 C
0.67453
Chi 3 P
4.81426
Chi V 0
8.79118
Chi V 1
5.73648
Chi V 2
4.28285
Kappa 1
10.5155
Kappa 2
4.67999
Kappa 3
2.17283
Mol Log P
2.828500000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
55.774
Chi 3 Ch
0
Dipole X
-0.10565
Dipole Y
2.20496
Dipole Z
0.02984
Iac Mean
1.24755
In Ch Ikey
UPJFTVFLSIQQAV-KOLCDFICSA-N
Is Chiral
0
Ob Score
65.03265.0324326765.03243383.8383.8301030583.830103;
62.458277
Suppress
0
Tcm Name
茶芎
Admet Bbb
0.473
Chi V 3 C
0.33907
Chi V 3 P
3.26806
Es Sum D O
11.491
Es Sum T N
0
E Adj Equ
151.918
E Adj Mag
212.877
Hba Count
2
Hbd Count
0
Iac Total
39.9218
Jurs Rasa
0.79835
Jurs Rncg
0.31826
Jurs Rncs
5.45608
Jurs Rpcg
0.71103
Jurs Rpcs
6.18244
Jurs Rpsa
0.20164
Jurs Sasa
373.625
Jurs Tasa
298.285
Jurs Tpsa
75.3398
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
57.5083
Shadow Xz
39.8519
Shadow Yz
24.6991
Shadow Nu
3.07767
Tcm Name2
CHA XIONG
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/6190.mol2
Reference
2, 531, 1596, 1597, 1598, 1599, 5501
Chi V 3 Ch
0
Dipole Mag
2.20769
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
5.403
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.90734
Kappa 2 Am
4.26217
Kappa 3 Am
1.92787
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
2.085
Es Sum Dss C
0.924
Es Sum S Ch3
2.174
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-318.557
Jurs Dpsa 3
36.0995
Jurs Fnsa 1
0.9263
Jurs Fnsa 2
-0.89753
Jurs Fnsa 3
-0.08778
Jurs Fpsa 1
0.07369
Jurs Fpsa 2
0.02994
Jurs Fpsa 3
0.00884
Jurs Pnsa 1
346.091
Jurs Pnsa 2
-335.339
Jurs Pnsa 3
-32.7942
Jurs Ppsa 1
27.534
Jurs Ppsa 3
3.30522
Jurs Wnsa 1
129.308
Jurs Wnsa 2
-125.291
Jurs Wnsa 3
-12.2527
Jurs Wpsa 1
10.2874
Jurs Wpsa 3
1.23491
Num Pi Bonds
0
Tcm Name En
Chaxiong Ligusticum
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.812
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.607
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.373
Admet Ext Ppb
2.24418
Drug Likeness
0.646
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
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
1
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
2
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
2.30505
Shadow Xyfrac
0.56058
Shadow Xzfrac
0.77853
Shadow Yzfrac
0.74099
Strain Energy
7.19
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
194.131
Molecular Sasa
391.511
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5515
Shadow Ylength
8.17314
Shadow Zlength
4.07825
Admet Bbb Level
1
Isomeric Smiles
CCCC[C@H]1[C@@H]2CCCC=C2C(=O)O1
Molecular Savol
337.356
Molecule Weight
194.3
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.559321
Admet Solubility
-3.992
Canonical Smiles
CCCCC1C2CCCC=C2C(=O)O1
Herb Alias Names
Neocnidilide4567-33-3(3S,3aR)-(-)-Sedanolide(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-oneUNII-9GXU758IFX9GXU758IFXtrans-SedanolideCHEBI:80853DTXSID701965801(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, cis-(-)-
Minimized Energy
20.43
Molecular Weight
194.130
Molecular Volume
174.92
Molecular Weight
194.27
Molecule Formula
C12H18O2
Num Macro Chains
0
Molecular Formula
C12H18O2
Molecular Formula
C12H18O2
Molecular Formula
C12H18O2
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.862
Admet Ext Hepatotoxic
-7.92519
Admet Unknown Alog P98
0
Molecular Surface Area
206.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.126
Admet Ext Ppb Applicability#Md
12.2699
Fda Maximum Daily Dose (Fdamdd)
0.848
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3321
Admet Ext Ppb Applicability#Mdpvalue
0.049684
Molecular Fractional Polar Surface Area
0.127
Admet Ext Hepatotoxic Applicability#Md
10.0923
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.070419
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.073461
Quantitative Estimate Of Drug Likeness（Qed）
0.646