Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 11Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11999
- Core Entity Id
- 16504
- Source Entity Count
- 1
- Preferred Name
- Balchanin
- Name En
- Pubchem Id
- 188297
- Smiles Canonical
- C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)CC[C@@H]12
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- PLSSEPIRACGCBO-PFFFPCNUSA-N
- Inchi
- InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1
- Isomeric Smiles
- CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O
- Cas Id
- 11016-81-2
- Ob Score
- 36.4779
- Mol Logp
- 2.2114
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4060
- Polar Surface Area
- 46.5300
- Molecular Volume
- 209.9100
- Alogp
- 2.2760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Balchanin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Balchanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Balchanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Balchanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Balchanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Santamarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Santamarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Santamarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Santamarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Santamarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
乌心石;密花豚草;木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Chrysanthemum sp.;WU XIN SHI;MI HUA TUN CAO;Artemisia sp;MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Formosan MicheIia* ;DensefIower Ragweed*;Common Aucklandia (Costustoot)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-santamarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g]benzofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[3,4-d]furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
11016-81-2
Role
alias
Source
TCMBank
Preferred
No
Name
15D6KW291H
Role
alias
Source
HERB_v2
Preferred
No
Name
15D6KW291H
Role
alias
Source
itcmdb_public
Preferred
No
Name
4290-13-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4290-13-5
Role
alias
Source
TCMBank
Preferred
No
Name
4290-13-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6895-45-0
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS104092
Role
alias
Source
TCMBank
Preferred
No
Name
Balchanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Balchanin
Role
alias
Source
HERB_v2
Preferred
No
Name
C09544
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9023
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9023
Role
alias
Source
HERB_v2
Preferred
No
Name
Eudesma-3,11(13)-dien-12-oic acid, 1beta,6alpha-dihydroxy-, gamma-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
Naphtho(1,2-b)furan-2(3H)-one, 3a,4,5,5a,6,7,9a,9b-octahydro-6-hydroxy-5a,9-dimethyl-3-methylene-, (3aS,5aR,6R,9aS,9bS)-
Role
alias
Source
TCMBank
Preferred
No
Name
Naphtho(1,2-b)furan-2(3H)-one, 3a,4,5,5a,6,7,9a,9b-octahydro-6-hydroxy-5a,9-dimethyl-3-methylene-, (3aS-(3aalpha,5abeta,6beta,9aalpha,9bbeta))-
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthol]1,2-b]furan-2(3H)-one,3a,4,5,5a,6,7,9a,9b-octahydro-6-hydroxy-5a,9-dimethyl-3-methylene
Role
alias
Source
TCMBank
Preferred
No
Name
Santamarin
Role
alias
Source
TCMBank
Preferred
No
Name
Santamarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Santamarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Santamarine
Role
alias
Source
TCMBank
Preferred
No
Name
Santamarine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-15D6KW291H
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-15D6KW291H
Role
alias
Source
itcmdb_public
Preferred
No
Name
santamarine
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Santamarin乌心石;密花豚草;木香Chrysanthemum sp.;WU XIN SHI;MI HUA TUN CAO;Artemisia sp;MU XIANGFormosan MicheIia* ;DensefIower Ragweed*;Common Aucklandia (Costustoot)(+)-santamarine(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g]benzofuran-2-one(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[3,4-d]furan-2-one11016-81-215D6KW291H4290-13-56895-45-0AIDS104092C09544CHEBI:9023Eudesma-3,11(13)-dien-12-oic acid, 1beta,6alpha-dihydroxy-, gamma-lactoneNaphtho(1,2-b)furan-2(3H)-one, 3a,4,5,5a,6,7,9a,9b-octahydro-6-hydroxy-5a,9-dimethyl-3-methylene-, (3aS,5aR,6R,9aS,9bS)-Naphtho(1,2-b)furan-2(3H)-one, 3a,4,5,5a,6,7,9a,9b-octahydro-6-hydroxy-5a,9-dimethyl-3-methylene-, (3aS-(3aalpha,5abeta,6beta,9aalpha,9bbeta))-Naphthol]1,2-b]furan-2(3H)-one,3a,4,5,5a,6,7,9a,9b-octahydro-6-hydroxy-5a,9-dimethyl-3-methyleneSantamarineUNII-15D6KW291H
Cross References
Trusted external identifiers retained for this final record.
Cas
11016-81-24290-13-5
Herb
HBIN017556HBIN043066HBIN043067
Npass
NPC186363
Tcmid
1929332807
Tcmsp
MOL010843
Sym Map
SMIT11824SMIT17581SMIT26650
Tcm Id
125317063
Pub Chem
188297331391
Tcmbank
TCMBANKIN036784TCMBANKIN052350TCMBANKIN059978
Etcm Ingredient
SantamarinSantamarine
Itcmdb Generated
ITX-INGREDIENT-1AFD8D33CD7FITX-INGREDIENT-ABA3A9991C79ITX-INGREDIENT-E48114A9CC64ITX-INGREDIENT-F6443A3EBCA6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.9477
Jx
1.98415
Jy
2.04432
Bic
0.87269
Cic
0.22222
Phi
2.54595
Sic
0.9467
Log D
2.276
Sc 0
18
Sc 1
20
Sc 2
32
Type
Other ingredients
Alog P
2.276
Chi 0
13.077
Chi 1
8.44821
Chi 2
8.42576
In Ch I
InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1
Mol Wt
248.3219999999999
Pmi X
91.0354
Cas Id
11016-81-2
Energy
31.59
Sc 3 C
11
Sc 3 P
47
Smiles
C1([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C(=O)O2)[C@]23[H])[C@]3([H])C(C([H])([H])[H])=C1[H]CC1=CCC(C2(C1C3C(CC2)C(=C)C(=O)O3)C)O
Zagreb
104
Chi 3 C
1.92913
Chi 3 P
7.79976
Chi V 0
10.9789
Chi V 1
6.69404
Chi V 2
6.22346
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.73834
Mol Log P
2.211400000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.707
Chi 3 Ch
0
Dipole X
-5.65563
Dipole Y
1.35856
Dipole Z
-0.60447
Iac Mean
1.3059
In Ch Ikey
PLSSEPIRACGCBO-PFFFPCNUSA-N
Is Chiral
0
Ob Score
36.47791436.4779144136.478
Suppress
0
Tcm Name
乌心石;密花豚草;木香
Admet Bbb
-0.195
Chi V 3 C
1.3742
Chi V 3 P
5.29737
Es Sum D O
11.703
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
2
Hbd Count
1
Iac Total
49.6244
Jurs Rasa
0.72403
Jurs Rncg
0.28038
Jurs Rncs
11.1755
Jurs Rpcg
0.58719
Jurs Rpcs
5.81473
Jurs Rpsa
0.27596
Jurs Sasa
399.298
Jurs Tasa
289.107
Jurs Tpsa
110.191
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
65.9579
Shadow Xz
39.2913
Shadow Yz
31.7748
Shadow Nu
1.96708
Tcm Name2
Chrysanthemum sp.;WU XIN SHI;MI HUA TUN CAO;Artemisia sp;MU XIANG
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/7502.mol2
Reference
658, 4416, 4720
Chi V 3 Ch
0
Dipole Mag
5.84783
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
10.325
Es Sum Ss O
5.54
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1217
Kappa 2 Am
3.78059
Kappa 3 Am
1.50551
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
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
3.867
Es Sum Dds N
0
Es Sum Ds Ch
2.091
Es Sum Dss C
1.622
Es Sum S Ch3
4.218
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-307.518
Jurs Dpsa 3
50.4692
Jurs Fnsa 1
0.88507
Jurs Fnsa 2
-1.23803
Jurs Fnsa 3
-0.11562
Jurs Fpsa 1
0.11492
Jurs Fpsa 2
0.05649
Jurs Fpsa 3
0.01077
Jurs Pnsa 1
353.408
Jurs Pnsa 2
-494.342
Jurs Pnsa 3
-46.1657
Jurs Ppsa 1
45.89
Jurs Ppsa 3
4.30347
Jurs Wnsa 1
141.115
Jurs Wnsa 2
-197.39
Jurs Wnsa 3
-18.4339
Jurs Wpsa 1
18.3238
Jurs Wpsa 3
1.71837
Num Pi Bonds
0
Tcm Name En
Formosan MicheIia* ;DensefIower Ragweed*;Common Aucklandia (Costustoot)
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.54
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.166
Es Sum Sss Nh
0
Es Sum Ssss C
-0.162
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.276
Admet Ext Ppb
1.0629
Drug Likeness
0.406
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
20
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.2496
Shadow Xyfrac
0.6938
Shadow Xzfrac
0.6487
Shadow Yzfrac
0.65746
Strain Energy
7.67
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
248.141
Molecular Sasa
410.683
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9153
Shadow Ylength
8.70952
Shadow Zlength
5.54899
Admet Bbb Level
2
Isomeric Smiles
CC1=CC[C@H]([C@]2([C@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)C)O
Molecular Savol
355.148
Molecule Weight
248.35
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.19717
Admet Solubility
-3.446
Canonical Smiles
CC1=CCC(C2(C1C3C(CC2)C(=C)C(=O)O3)C)O
Herb Alias Names
SantamarineSantamarin4290-13-5(+)-santamarineUNII-15D6KW291HCHEBI:9023(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one15D6KW291H
Minimized Energy
23.92
Molecular Weight
248.140
Molecular Volume
209.91
Molecular Weight
248.317248.32
Num Macro Chains
0
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.656
Admet Ext Hepatotoxic
-6.38567
Admet Unknown Alog P98
0
Molecular Surface Area
256.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.207
Admet Ext Ppb Applicability#Md
10.7462
Fda Maximum Daily Dose (Fdamdd)
0.729
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.61147
Admet Ext Ppb Applicability#Mdpvalue
0.618351
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
8.9379
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.198411
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.488489
Quantitative Estimate Of Drug Likeness（Qed）
0.406