Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 11Ingredient: 1Reference: 11Target: 12Links: 35
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42143
- Core Entity Id
- 85154
- Source Entity Count
- 1
- Preferred Name
- Oridonin
- Name En
- Pubchem Id
- 138107787
- Smiles Canonical
- C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
- Molecular Formula
- C20H28O6
- Molecular Weight
- 364.4380
- Inchikey
- SDHTXBWLVGWJFT-XKCURVIJSA-N
- Inchi
- InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1
- Isomeric Smiles
- CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.3756
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4630
- Polar Surface Area
- 107.2200
- Molecular Volume
- 299.4300
- Alogp
- 0.2000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oridonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oridonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oridonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oridonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rubescensin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rubescensin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rubescensin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
皱叶香茶菜;毛叶香茶菜;绵毛果香茶菜;冬凌草;显脉香茶菜;鲁山香茶菜;西安麦香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHOU YE XIANG CHA CAI;MAO YE XIANG CHA CAI;MIAN MAO GUO XIANG CHA CAI;DONG LING CAO;XIAN MAI XIANG CHA CAI;LU SHAN XIANG CHA CAI;XIAN MAI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rugose Rabdosia*;Japanese Rabdosia;Woollyfruit Rabdosia*;Blushred Rabdosia;Veined Rabdosia ;Lushan Rabdosia*;Veined Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
0APJ98UCLQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
0APJ98UCLQ
Role
alias
Source
HERB_v2
Preferred
No
Name
28957-04-2
Role
alias
Source
HERB_v2
Preferred
No
Name
28957-04-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISODONOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISODONOL
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 250682
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 250682
Role
alias
Source
HERB_v2
Preferred
No
Name
Oridonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oridonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oridonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oridonine
Role
alias
Source
HERB_v2
Preferred
No
Name
PURE ORIDONIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
PURE ORIDONIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Rub A
Role
alias
Source
TCMBank
Preferred
No
Name
Rubescensin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rubescensin A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0APJ98UCLQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0APJ98UCLQ
Role
alias
Source
HERB_v2
Preferred
No
Name
lasidonin
Role
alias
Source
HERB_v2
Preferred
No
Name
lasidonin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Rubescensin a皱叶香茶菜;毛叶香茶菜;绵毛果香茶菜;冬凌草;显脉香茶菜;鲁山香茶菜;西安麦香茶菜ZHOU YE XIANG CHA CAI;MAO YE XIANG CHA CAI;MIAN MAO GUO XIANG CHA CAI;DONG LING CAO;XIAN MAI XIANG CHA CAI;LU SHAN XIANG CHA CAI;XIAN MAI XIANG CHA CAIRugose Rabdosia*;Japanese Rabdosia;Woollyfruit Rabdosia*;Blushred Rabdosia;Veined Rabdosia ;Lushan Rabdosia*;Veined Rabdosia0APJ98UCLQ28957-04-2ISODONOLNSC 250682OridoninePURE ORIDONINRub AUNII-0APJ98UCLQlasidonin
Cross References
Trusted external identifiers retained for this final record.
Cas
28957-04-2
Herb
HBIN038254HBIN042517HBIN042518
Npass
NPC189663
Tcmid
1617331927
Tcm Id
1072108671086814298142991462514626146271527315274154111541215485154861590715908159091597315974161111613416877168781687916880186131861418615186161915719158191591916020403211022353523803238042484924850248512485224853
Pub Chem
138107787532101071462313
Tcmbank
TCMBANKIN000096TCMBANKIN006926TCMBANKIN050895TCMBANKIN059579
Etcm Ingredient
Oridonin
Itcmdb Generated
ITX-INGREDIENT-BC02D4E89B49ITX-INGREDIENT-EDF93C713E8C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.81507
Jx
1.76338
Jy
1.82944
Bic
0.76301
Cic
0.88536
Phi
3.0682
Sic
0.81164
Log D
0.2
Sc 0
26
Sc 1
30
Sc 2
54
Alog P
0.2
Chi 0
18.8614
Chi 1
12.0649
Chi 2
12.8878
In Ch I
InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1
Mol Wt
364.438
Pmi X
199.928
Energy
62.57
Sc 3 C
24
Sc 3 P
91
Smiles
C1([H])([H])[C@]([H])(O[H])[C@@]23[C@]([H])([C@]([H])(O[H])[C@](OC2([H])[H])(O[H])[C@@]4([C@]([H])(O[H])[C@]([H])(C(=C([H])[H])C4=O)C([H])([H])C5([H])[H])[C@@]35[H])C(C([H])([H])[H])(C([H])([H])[H])C1
([H])[H]CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C
Zagreb
168
Chi 3 C
3.69183
Chi 3 P
12.7589
Chi V 0
15.3121
Chi V 1
9.7066
Chi V 2
9.96769
Kappa 1
18.0556
Kappa 2
4.93827
Kappa 3
1.5998
Mol Log P
0.3756
Sc 3 Ch
0
Alog P Mr
91.876
Chi 3 Ch
0
Dipole X
-0.09569
Dipole Y
-2.32203
Dipole Z
1.57079
Iac Mean
1.37425
In Ch Ikey
SDHTXBWLVGWJFT-XKCURVIJSA-N
Is Chiral
0
Tcm Name
皱叶香茶菜;毛叶香茶菜;绵毛果香茶菜;冬凌草;显脉香茶菜;鲁山香茶菜;西安麦香茶菜
Admet Bbb
-1.825
Chi V 3 C
2.72978
Chi V 3 P
8.88241
Es Sum D O
13.34
Es Sum T N
0
E Adj Equ
476.425
E Adj Mag
729.528
Hba Count
2
Hbd Count
3
Iac Total
74.2096
Jurs Rasa
0.6495
Jurs Rncg
0.15149
Jurs Rncs
5.35668
Jurs Rpcg
0.24077
Jurs Rpcs
0
Jurs Rpsa
0.35049
Jurs Sasa
470.777
Jurs Tasa
305.772
Jurs Tpsa
165.005
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
69.2459
Shadow Xz
59.0424
Shadow Yz
44.608
Shadow Nu
1.52926
Tcm Name2
ZHOU YE XIANG CHA CAI;MAO YE XIANG CHA CAI;MIAN MAO GUO XIANG CHA CAI;DONG LING CAO;XIAN MAI XIANG CHA CAI;LU SHAN XIANG CHA CAI;XIAN MAI XIANG CHA CAI
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/6500.mol2
Reference
2, 4, 504,658, 2631, 3001, 4067, 4353, 5348, 5369, 5508
Chi V 3 Ch
0
Dipole Mag
2.80505
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
45.149
Es Sum Ss O
5.803
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3181
Kappa 2 Am
4.60636
Kappa 3 Am
1.47024
Num Hdonors
4
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
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
3.882
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.082
Es Sum S Ch3
4.088
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-358.226
Jurs Dpsa 3
77.7238
Jurs Fnsa 1
0.88046
Jurs Fnsa 2
-2.28061
Jurs Fnsa 3
-0.15853
Jurs Fpsa 1
0.11953
Jurs Fpsa 2
0.10327
Jurs Fpsa 3
0.00656
Jurs Pnsa 1
414.502
Jurs Pnsa 2
-1073.66
Jurs Pnsa 3
-74.6311
Jurs Ppsa 1
56.2756
Jurs Ppsa 3
3.09264
Jurs Wnsa 1
195.138
Jurs Wnsa 2
-505.453
Jurs Wnsa 3
-35.1346
Jurs Wpsa 1
26.4933
Jurs Wpsa 3
1.45594
Num Pi Bonds
0
Tcm Name En
Rugose Rabdosia*;Japanese Rabdosia;Woollyfruit Rabdosia*;Blushred Rabdosia;Veined Rabdosia ;Lushan Rabdosia*;Veined Rabdosia
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.581
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.488
Es Sum Sss Nh
0
Es Sum Ssss C
-4.946
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
0.2
Admet Ext Ppb
-2.10085
Drug Likeness
0.463
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
0
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
6
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
22
Organic Count
26
Rad Of Gyration
2.51713
Shadow Xyfrac
0.7144
Shadow Xzfrac
0.6999
Shadow Yzfrac
0.70379
Strain Energy
13.34
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
4
Es Count Ssss N
0
Molecular Mass
364.189
Molecular Sasa
480.846
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.358
Shadow Ylength
8.5339
Shadow Zlength
7.4271
Admet Bbb Level
3
Isomeric Smiles
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C
Molecular Savol
413.163
Num Atom Classes
25
Num Bridge Bonds
17
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.32879
Admet Solubility
-1.968
Canonical Smiles
CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C
Herb Alias Names
28957-04-2OridonineISODONOLlasidoninRubescensin AUNII-0APJ98UCLQ0APJ98UCLQPURE ORIDONINNSC 250682
Minimized Energy
49.23
Molecular Weight
364.190
Molecular Volume
299.43
Molecular Weight
364.4 g/mol364.433
Num Macro Chains
0
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Molecular Formula
C20H28O6
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
5
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.939
Admet Ext Hepatotoxic
-6.70096
Admet Unknown Alog P98
0
Molecular Surface Area
351.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.398
Admet Ext Ppb Applicability#Md
10.6467
Fda Maximum Daily Dose (Fdamdd)
0.787
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8903
Admet Ext Ppb Applicability#Mdpvalue
0.667609
Molecular Fractional Polar Surface Area
0.305
Admet Ext Hepatotoxic Applicability#Md
8.89397
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.027084
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.510895
Quantitative Estimate Of Drug Likeness（Qed）
0.463