Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 2Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29948
- Core Entity Id
- 36472
- Source Entity Count
- 1
- Preferred Name
- Picroxin
- Name En
- Pubchem Id
- 131704482
- Smiles Canonical
- CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
- Molecular Formula
- C15H18O7
- Molecular Weight
- 310.3020
- Inchikey
- RYEFFICCPKWYML-QCGISDTRSA-N
- Inchi
- InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1
- Isomeric Smiles
- C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
- Cas Id
- Ob Score
- 14.4099
- Mol Logp
- -0.8672
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4790
- Polar Surface Area
- 105.5900
- Molecular Volume
- 236.3200
- Alogp
- -1.1200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Picrotin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Picrotin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Picrotin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Picrotin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Picrotin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Picrotin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Picroxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Picroxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Picroxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
印度木防己
Role
TCM_name
Source
TCMBank
Preferred
No
Name
盾叶鬼臼;叉子圆柏;印度防己;山荷叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUN YE GUI JIU;CHA ZI YUAN BAI;YIN DU FANG JI;SHAN HE YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YIN DU MU FANG JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Mayapple;Savin juniper;Indian Snailseed* ;Japanese Umbrellaleaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Indian Snailseed*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
21416-53-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
21416-53-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8205
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8205
Role
alias
Source
itcmdb_public
Preferred
No
Name
DSSTox_CID_25605
Role
alias
Source
HERB_v2
Preferred
No
Name
DSSTox_CID_25605
Role
alias
Source
itcmdb_public
Preferred
No
Name
DSSTox_GSID_45605
Role
alias
Source
HERB_v2
Preferred
No
Name
DSSTox_GSID_45605
Role
alias
Source
itcmdb_public
Preferred
No
Name
DSSTox_RID_80998
Role
alias
Source
itcmdb_public
Preferred
No
Name
DSSTox_RID_80998
Role
alias
Source
HERB_v2
Preferred
No
Name
PICROTIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
PICROTIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrotin (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrotin (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
U06Z6QD7N2
Role
alias
Source
itcmdb_public
Preferred
No
Name
U06Z6QD7N2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-U06Z6QD7N2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-U06Z6QD7N2
Role
alias
Source
itcmdb_public
Preferred
No
Name
picrotin
Role
alias
Source
TCMBank
Preferred
No
Name
picrotin
Role
alias
Source
HERB_v2
Preferred
No
Name
picrotin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Picrotin印度木防己盾叶鬼臼;叉子圆柏;印度防己;山荷叶DUN YE GUI JIU;CHA ZI YUAN BAI;YIN DU FANG JI;SHAN HE YEYIN DU MU FANG JICommon Mayapple;Savin juniper;Indian Snailseed* ;Japanese UmbrellaleafIndian Snailseed*21416-53-5CHEBI:8205DSSTox_CID_25605DSSTox_GSID_45605DSSTox_RID_80998PICROTIN [MI]Picrotin (VAN)U06Z6QD7N2UNII-U06Z6QD7N2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039902HBIN039905
Tcmid
1733331809
Tcmsp
MOL002826
Sym Map
SMIT05003
Pub Chem
1317044821559037423032291442291481564269147129687991746218
Tcmbank
TCMBANKIN010910TCMBANKIN035384TCMBANKIN054083TCMBANKIN060067
Etcm Ingredient
Picrotin
Itcmdb Generated
ITX-INGREDIENT-629E4DC5200BITX-INGREDIENT-AA7066362C5DITX-INGREDIENT-CACBB1502D85
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.468573.47717
Jx
1.684481.73794
Jy
1.785961.83869
Bic
0.713990.7233
Cic
0.982251.05498
Phi
1.963362.06419
Sic
0.766780.77973
Log D
-1.12-1.325
Sc 0
2223
Sc 1
2627
Sc 2
4952
Type
Other ingredients
Alog P
-1.12-1.325
Chi 0
15.869916.7925
Chi 1
10.08810.45
Chi 2
11.80312.4477
In Ch I
InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1
Mol Wt
310.302
Pmi X
134.246162.851
Energy
124.92138.86
Sc 3 C
2326
Sc 3 P
7985
Smiles
CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])O[H])([C@]([H])(OC1=O)[C@]2([H])[C@@](C([H])([H])[H])([C@]3([C@]([H])(O3)C4([H])[H])C(=O)O2)[C@@]45O[H])[C@@]15[H][C@@]12(C([H])([H])[H])[C@@](C([H])([H])[H])([C@]3([C@]([H])(O3)C4([H])[H])C(=O)O1)[C@]4(O[H])[C@@]([H])(C(=O)O5)[C@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]25[H]
Zagreb
150158
Chi 3 C
3.915024.3579
Chi 3 P
10.358311.0571
Chi V 0
12.529513.4522
Chi V 1
7.630118.0152
Chi V 2
8.05748.60669
Kappa 1
14.352115.2702
Kappa 2
3.498543.58801
Kappa 3
1.217751.21799
Mol Log P
-0.8672
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
68.28872.926
Chi 3 Ch
0.20412
Dipole X
1.758035.48636
Dipole Y
-2.009230.91886
Dipole Z
-2.37746-4.98125
Iac Mean
1.470681.48909
In Ch Ikey
RYEFFICCPKWYML-QCGISDTRSA-N
Is Chiral
0
Ob Score
14.4098679214.40986814.41
Suppress
0
Tcm Name
印度木防己盾叶鬼臼;叉子圆柏;印度防己;山荷叶
Chi V 3 C
2.333612.62987
Chi V 3 P
6.728087.36799
Es Sum D O
24.76725.114
Es Sum T N
0
E Adj Equ
403.646430.96
E Adj Mag
648.242696.846
Hba Count
5
Hbd Count
0
Iac Total
59.563663.2393
Jurs Rasa
0.518960.55827
Jurs Rncg
0.160660.16254
Jurs Rncs
2.754314.21464
Jurs Rpcg
0.208810.21069
Jurs Rpcs
0.504341.27221
Jurs Rpsa
0.441720.48103
Jurs Sasa
418.39423.542
Jurs Tasa
217.132236.454
Jurs Tpsa
187.088201.258
Num Atoms
2223
Num Bonds
2627
Num Rings
5
Shadow Xy
58.572659.4705
Shadow Xz
49.474655.7554
Shadow Yz
38.907343.0803
Shadow Nu
1.450651.51337
Tcm Name2
DUN YE GUI JIU;CHA ZI YUAN BAI;YIN DU FANG JI;SHAN HE YEYIN DU MU FANG JI
V Adj Equ
238.196251.567
V Adj Mag
296.423310.764
Mol2 Path
/TCM_database/2003_3d_all/6882.mol2/TCM_database/2003_3d_all/6884.mol2
Reference
658, 661, 1521661
Chi V 3 Ch
0.11785
Dipole Mag
5.361696.30788
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
21.94322.223
Es Sum Ss O
16.54316.898
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.567314.4803
Kappa 2 Am
3.183693.2787
Kappa 3 Am
1.088361.09391
Num Hdonors
2
Num Chains
78
Num Rings3
1
Num Rings4
0
Num Rings5
3
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
0
Es Sum Dss C
-1.013-1.032
Es Sum S Ch3
4.9236.626
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-246.424-266.55
Jurs Dpsa 3
67.730275.9331
Jurs Fnsa 1
0.794490.81466
Jurs Fnsa 2
-1.90641-1.9777
Jurs Fnsa 3
-0.14629-0.1612
Jurs Fpsa 1
0.185330.2055
Jurs Fpsa 2
0.264050.28992
Jurs Fpsa 3
0.013630.02028
Jurs Pnsa 1
332.407345.046
Jurs Pnsa 2
-797.62-837.636
Jurs Pnsa 3
-61.9566-67.444
Jurs Ppsa 1
78.49685.9833
Jurs Ppsa 3
5.773668.48912
Jurs Wnsa 1
139.076146.142
Jurs Wnsa 2
-333.717-354.774
Jurs Wnsa 3
-26.2412-28.2179
Jurs Wpsa 1
33.246435.9746
Jurs Wpsa 3
2.445393.55176
Num Pi Bonds
0
Tcm Name En
Common Mayapple;Savin juniper;Indian Snailseed* ;Japanese Umbrellaleaf Indian Snailseed*
Admet Psa 2 D
103.022
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
2
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.1730.188
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.802-3.468
Es Sum Sss Nh
0
Es Sum Ssss C
-4.887-6.288
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
-1.12-1.325
Admet Ext Ppb
-5.51068-6.96027
Drug Likeness
0.479
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
0
Es Count Dss C
2
Es Count S Ch3
34
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
7
Num Fragments
1
Num Hydrogens
1820
Num Ring Bonds
18
Organic Count
2223
Rad Of Gyration
2.610512.67409
Shadow Xyfrac
0.614140.70168
Shadow Xzfrac
0.682690.70859
Shadow Yzfrac
0.673270.67615
Strain Energy
17.1423.62
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
45
Es Count Sss Nh
0
Es Count Ssss C
45
Es Count Ssss N
0
Molecular Mass
310.105324.121
Molecular Sasa
385.739398.58
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.253210.9123
Shadow Ylength
8.141228.87395
Shadow Zlength
7.068017.21057
Admet Bbb Level
4
Isomeric Smiles
C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
Molecular Savol
335.675345.628
Molecule Weight
324.36
Num Atom Classes
2122
Num Bridge Bonds
9
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.32889
Admet Solubility
-1.186-1.494
Canonical Smiles
CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
Herb Alias Names
21416-53-5Picrotin (VAN)CHEBI:8205U06Z6QD7N2PICROTIN [MI]DSSTox_CID_25605DSSTox_RID_80998UNII-U06Z6QD7N2DSSTox_GSID_45605
Minimized Energy
107.78115.24
Molecular Weight
310.110
Molecular Volume
236.32255.53
Molecular Weight
310.299310.3 g/mol324.326
Num Macro Chains
0
Molecular Formula
C15H18O7
Molecular Formula
C15H18O7C16H20O7
Molecular Formula
C15H18O7
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
2223
Num Explicit Bonds
2627
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
159.425
Num Bridge Head Atoms
2
Num Chain Assemblies
56
Num Meso Stereo Atoms
0
Molecular Solubility
-0.809-1.116
Admet Ext Hepatotoxic
-1.7605-2.16399
Admet Unknown Alog P98
0
Molecular Surface Area
279.07302.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
105.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.3990.413
Admet Ext Ppb Applicability#Md
12.230412.3336
Fda Maximum Daily Dose (Fdamdd)
0.042
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.115579.44601
Admet Ext Ppb Applicability#Mdpvalue
0.0421280.0549
Molecular Fractional Polar Surface Area
0.3480.378
Admet Ext Hepatotoxic Applicability#Md
9.195599.24275
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.2429870.349146
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.3393160.361226
Quantitative Estimate Of Drug Likeness（Qed）
0.479