Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Reference: 4Target: 11Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22721
- Core Entity Id
- 28439
- Source Entity Count
- 1
- Preferred Name
- Isolinderalactone
- Name En
- Pubchem Id
- 102004433
- Smiles Canonical
- CC1=COC2=C1C3C(C(=C)C(=O)O3)C(C2)(C)C=C
- Molecular Formula
- C15H16O3
- Molecular Weight
- 244.2900
- Inchikey
- VXZIFOKTSURLNL-YDHLFZDLSA-N
- Inchi
- InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3/t12-,13-,15-/m0/s1
- Isomeric Smiles
- CC1=COC2=C1[C@H]3[C@H](C(=C)C(=O)O3)[C@@](C2)(C)C=C
- Cas Id
- Ob Score
- Mol Logp
- 3.1067
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4330
- Polar Surface Area
- 39.4400
- Molecular Volume
- 198.5900
- Alogp
- 2.7830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isolinderalactone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isolinderalactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isolinderalactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isolinderalactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isolinderalactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isolinderalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,4R,8bR)-4,8-dimethyl-3-methylene-4-vinyl-3a,4,5,8b-tetrahydrobenzo[1,2-b:3,4-b']difuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,4R,8bR)-4,8-dimethyl-3-methylene-4-vinyl-3a,4,5,8b-tetrahydrobenzo[1,2-b:3,4-b']difuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,4R,8bR)-4-ethenyl-4,8-dimethyl-3-methylidene-5,8b-dihydro-3aH-furo[2,3-e][1]benzofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,4R,8bR)-4-ethenyl-4,8-dimethyl-3-methylidene-5,8b-dihydro-3aH-furo[2,3-e][1]benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,4R,8bR)-4-ethenyl-4,8-dimethyl-3-methylidene-5,8b-dihydro-3aH-furo[2,3-e][1]benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,4R,8bR)-4-ethenyl-4,8-dimethyl-3-methylidene-5,8b-dihydro-3aH-furo[2,3-e][1]benzofuran-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
957-66-4
Role
alias
Source
HERB_v2
Preferred
No
Name
957-66-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
957-66-4
Role
alias
Source
TCMBank
Preferred
No
Name
957-66-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34877
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34877
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSX1X
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSX1X
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-047352
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACN-047352
Role
alias
Source
TCMBank
Preferred
No
Name
AK687125
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK687125
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032946064
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032946064
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032946064
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032946064
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50359989
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50359989
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50359989
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50359989
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69073
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69073
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69073
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:69073
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1927943
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1927943
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1927943
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1927943
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N3001
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3001
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isolinderalactone
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isolinderalactone
Role
alias
Source
TCMBank
Preferred
No
Name
NP-013327
Role
alias
Source
TCMBank
Preferred
No
Name
NP-013327
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC13532023
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC13532023
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,4R,8bR)-4,8-dimethyl-3-methylene-4-vinyl-3a,4,5,8b-tetrahydrobenzo[1,2-b:3,4-b']difuran-2(3H)-one(3aS,4R,8bR)-4-ethenyl-4,8-dimethyl-3-methylidene-5,8b-dihydro-3aH-furo[2,3-e][1]benzofuran-2-one957-66-4AC-34877AC1NSX1XACN-047352AK687125AKOS032946064BDBM50359989CHEBI:69073CHEMBL1927943HY-N3001NP-013327ZINC13532023
Cross References
Trusted external identifiers retained for this final record.
Hit
C0768
Herb
HBIN030883
Npass
NPC84479
Tcmid
11491
Sym Map
SMIT16042
Tcm Id
15853183793404
Pub Chem
1020044335318587564869
Tcmbank
TCMBANKIN000042TCMBANKIN057649
Etcm Ingredient
Isolinderalactone
Itcmdb Generated
ITX-INGREDIENT-0FF67022ED7BITX-INGREDIENT-27682875CB8B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83659
Jx
2.15056
Jy
2.23507
Bic
0.82111
Cic
0.33333
Phi
2.20048
Sic
0.92006
Log D
2.783
Sc 0
18
Sc 1
20
Sc 2
32
Type
Other ingredients
Alog P
2.783
Chi 0
13.077
Chi 1
8.47618
Chi 2
8.36551
In Ch I
InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3/t12-,13-,15-/m0/s1
Mol Wt
244.2899999999999
Pmi X
117.7
Energy
56.04
Sc 3 C
11
Sc 3 P
47
Smiles
CC1=COC2=C1C3C(C(=C)C(=O)O3)C(C2)(C)C=C[C@@]1(C([H])([H])[H])(C([H])=C([H])[H])C([H])([H])c(oc([H])c2C([H])([H])[H])c2[C@@]3([H])[C@]1([H])C(C(=O)O3)=C([H])[H]
Zagreb
104
37 Flag
37
Chi 3 C
1.97652
Chi 3 P
7.59874
Chi V 0
10.6555
Chi V 1
6.07939
Chi V 2
5.4711
C Count
15
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.73834
Mol Log P
3.106720000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.728
Chi 3 Ch
0
Dipole X
-2.65905
Dipole Y
-0.37569
Dipole Z
1.04733
Iac Mean
1.34163
In Ch Ikey
VXZIFOKTSURLNL-YDHLFZDLSA-N
Is Chiral
0
Suppress
0
Tcm Name
乌药
Admet Bbb
0.092
Chi V 3 C
1.27654
Chi V 3 P
4.28033
Es Sum D O
11.8
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
3
Hbd Count
0
Iac Total
45.6155
Jurs Rasa
0.77666
Jurs Rncg
0.25245
Jurs Rncs
6.27553
Jurs Rpcg
0.49878
Jurs Rpcs
2.28893
Jurs Rpsa
0.22333
Jurs Sasa
401.473
Jurs Tasa
311.81
Jurs Tpsa
89.663
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
62.7394
Shadow Xz
41.2007
Shadow Yz
37.8389
Shadow Nu
1.6255
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/5.理气药(22-22)/乌药/structure/isolinderalactone.mol2
Chi V 3 Ch
0
Dipole Mag
2.88246
Es Sum Aa N
0
Es Sum Aa O
5.593
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.494
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4787
Kappa 2 Am
3.45063
Kappa 3 Am
1.3458
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.727
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.957
Es Sum Aas N
0
Es Sum D Ch2
7.803
Es Sum Dds N
0
Es Sum Ds Ch
1.887
Es Sum Dss C
0.25
Es Sum S Ch3
4.052
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-222.744
Jurs Dpsa 3
45.2124
Jurs Fnsa 1
0.7774
Jurs Fnsa 2
-0.99087
Jurs Fnsa 3
-0.10068
Jurs Fpsa 1
0.22259
Jurs Fpsa 2
0.12897
Jurs Fpsa 3
0.01193
Jurs Pnsa 1
312.109
Jurs Pnsa 2
-397.807
Jurs Pnsa 3
-40.4189
Jurs Ppsa 1
89.3647
Jurs Ppsa 3
4.7935
Jurs Wnsa 1
125.303
Jurs Wnsa 2
-159.709
Jurs Wnsa 3
-16.2271
Jurs Wpsa 1
35.8775
Jurs Wpsa 3
1.92446
Num Pi Bonds
0
Tcm Name En
WU YAO;Combined Spicebush
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
38.785
Es Count Aa N
0
Es Count Aa O
1
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
0.732
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.305
Es Sum Sss Nh
0
Es Sum Ssss C
-0.245
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.783
Admet Ext Ppb
1.24194
Drug Likeness
0.433
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
2
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
2
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
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
14
Organic Count
18
Rad Of Gyration
2.38856
Shadow Xyfrac
0.6399
Shadow Xzfrac
0.6152
Shadow Yzfrac
0.62733
Strain Energy
13.7
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
244.11
Molecular Sasa
408.396
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4336
Shadow Ylength
9.39702
Shadow Zlength
6.41869
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=COC2=C1[C@H]3[C@H](C(=C)C(=O)O3)[C@@](C2)(C)C=C
Molecular Savol
358.856
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.81481
Admet Solubility
-4.331
Canonical Smiles
CC1=COC2=C1C3C(C(=C)C(=O)O3)C(C2)(C)C=C
Herb Alias Names
957-66-4(3aS,4R,8bR)-4-ethenyl-4,8-dimethyl-3-methylidene-5,8b-dihydro-3aH-furo[2,3-e][1]benzofuran-2-oneCHEMBL1927943CHEBI:69073(3aS,4R,8bR)-4,8-dimethyl-3-methylene-4-vinyl-3a,4,5,8b-tetrahydrobenzo[1,2-b:3,4-b']difuran-2(3H)-oneHY-N3001BDBM50359989AKOS032946064AC-34877
Minimized Energy
42.34
Molecular Weight
244.110
Molecular Volume
198.59
Molecular Weight
244.28 g/mol244.286
Molecule Formula
C15H16O3
Num Macro Chains
0
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
66.26
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.029
Admet Ext Hepatotoxic
-2.82991
Admet Unknown Alog P98
0
Molecular Surface Area
256.67
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
39.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.162
Admet Ext Ppb Applicability#Md
14.3923
Fda Maximum Daily Dose (Fdamdd)
0.279
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.6663
Admet Ext Ppb Applicability#Mdpvalue
0.000016
Molecular Fractional Polar Surface Area
0.153
Admet Ext Hepatotoxic Applicability#Md
13.0929
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.433