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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Reference: 3Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35843
- Core Entity Id
- 43029
- Source Entity Count
- 1
- Preferred Name
- Triptonide
- Name En
- Pubchem Id
- 65411
- Smiles Canonical
- CC(C)[C@@]12O[C@@H]1[C@H]1O[C@@]13[C@@]1(O[C@@H]1C[C@H]1C4=C(CC[C@]13C)C(=O)OC4)C2=O
- Molecular Formula
- C20H22O6
- Molecular Weight
- 358.3900
- Inchikey
- SWOVVKGLGOOUKI-ZHGGVEMFSA-N
- Inchi
- InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1
- Isomeric Smiles
- CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4(C2=O)O7)COC6=O)C
- Cas Id
- Ob Score
- 67.6550
- Mol Logp
- 1.3113
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5190
- Polar Surface Area
- 80.9500
- Molecular Volume
- 286.7400
- Alogp
- 1.2590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Triptonide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Triptonide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Triptonide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Triptonide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
triptonide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
雷公藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Tripterygium wilfordii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-triptonide
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-triptonide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,4S,5S,7S,9S,11S,13S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,4S,5S,7S,9S,11S,13S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-6a-isopropyl-8b-methyl-3b,4,4a,7a,7b,8b,9,10-octahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-6a-isopropyl-8b-methyl-3b,4,4a,7a,7b,8b,9,10-octahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5bS,6aS,7aS,8aS,9aS,9bS,10aS,10bS)-8a-Isopropyl-10b-methyl-1,5b,6,6a,8a,9a,9b,10b-octahydrotris(oxireno)[2',3':4b,5
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5bS,6aS,7aS,8aS,9aS,9bS,10aS,10bS)-8a-Isopropyl-10b-methyl-1,5b,6,6a,8a,9a,9b,10b-octahydrotris(oxireno)[2',3':4b,5
Role
alias
Source
HERB_v2
Preferred
No
Name
2''',3''':8a,9]phenanthro[1,2-c]furan-3,8(2H,5H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2''',3''':8a,9]phenanthro[1,2-c]furan-3,8(2H,5H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'',3'':6,7
Role
alias
Source
HERB_v2
Preferred
No
Name
2'',3'':6,7
Role
alias
Source
itcmdb_public
Preferred
No
Name
38647-11-9
Role
alias
Source
TCMBank
Preferred
No
Name
38647-11-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
38647-11-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-20331
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025401513
Role
alias
Source
TCMBank
Preferred
No
Name
BC216334
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:132267
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132267
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_006664
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001608
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002204
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004772
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007340
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002204
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_001273
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 165677
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 165677
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC165677
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000614
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000568
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000477
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001806
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001724
Role
alias
Source
TCMBank
Preferred
No
Name
Triptolide, 14-deoxy-14-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Triptolide, 14-deoxy-14-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
Triptolide, 14-deoxy-14-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Triptonide
Role
alias
Source
TCMBank
Preferred
No
Name
Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione,3b,4,4a,7a,7b,8b,9,10-octahydro-8b-methyl-6a-(1-methylethyl)-,(3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione,3b,4,4a,7a,7b,8b,9,10-octahydro-8b-methyl-6a-(1-methylethyl)-,(3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC100038923
Role
alias
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
雷公藤;昆明山海棠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LEI GONG TENG;KUN MING SHAN HAI TANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Threewingnut;GIaucousback Threewingnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
雷公藤Tripterygium wilfordii(-)-triptonide(1S,2S,4S,5S,7S,9S,11S,13S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione(3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-6a-isopropyl-8b-methyl-3b,4,4a,7a,7b,8b,9,10-octahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione(5bS,6aS,7aS,8aS,9aS,9bS,10aS,10bS)-8a-Isopropyl-10b-methyl-1,5b,6,6a,8a,9a,9b,10b-octahydrotris(oxireno)[2',3':4b,52''',3''':8a,9]phenanthro[1,2-c]furan-3,8(2H,5H)-dione2'',3'':6,738647-11-9AC-20331AKOS025401513BC216334CHEBI:132267DivK1c_006664KBio1_001608KBio2_002204KBio2_004772KBio2_007340KBioSS_002204NCI60_001273NSC 165677NSC165677SPBio_000614SpecPlus_000568Spectrum2_000477Spectrum5_001806Spectrum_001724Triptolide, 14-deoxy-14-oxo-Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione,3b,4,4a,7a,7b,8b,9,10-octahydro-8b-methyl-6a-(1-methylethyl)-,(3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-ZINC10003892315.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal雷公藤;昆明山海棠LEI GONG TENG;KUN MING SHAN HAI TANGCommon Threewingnut;GIaucousback Threewingnut
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047177
Npass
NPC33360
Tcmid
21997
Tcmsp
MOL003192MOL003244
Sym Map
SMIT01653SMIT05314
Tcm Id
24153350
Pub Chem
65411
Tcmbank
TCMBANKIN036830TCMBANKIN057491
Etcm Ingredient
Triptonide
Itcmdb Generated
ITX-INGREDIENT-5ABDF90366BAITX-INGREDIENT-0CB30EAC50F9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.90217
Jx
1.34529
Jy
1.41181
Bic
0.76076
Cic
0.79826
Phi
2.14857
Sic
0.83017
Log D
1.259
Sc 0
26
Sc 1
32
Sc 2
59
Alog P
1.259
Chi 0
17.853
Chi 1
12.3437
Chi 2
13.2034
In Ch I
InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1
Mol Wt
358.3900000000001
Pmi X
143.685
Energy
195.4
Sc 3 C
25
Sc 3 P
97
Smiles
C12=C(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(O4)[C@]45[C@]36[C@]([H])(O6)[C@]7([H])[C@@](C([H])(C([H])([H])[H])C([H])([H])[H])(O7)C5=O)C(=O)OC2([H])[H]
Zagreb
182
37 Flag
37
Chi 3 C
3.28584
Chi 3 P
12.7546
Chi V 0
15.1647
Chi V 1
9.81777
Chi V 2
9.7173
C Count
20
Kappa 1
15.8691
Kappa 2
4.13674
Kappa 3
1.40801
Mol Log P
1.3113
N Count
0
O Count
6
P Count
0
Sc 3 Ch
3
S Count
0
Version
v1,v2
Alog P Mr
86.643
Chi 3 Ch
0.61237
Dipole X
-0.19251
Dipole Y
-0.79168
Dipole Z
-2.69943
Iac Mean
1.41713
In Ch Ikey
SWOVVKGLGOOUKI-ZHGGVEMFSA-N
Is Chiral
0
Ob Score
67.65501583
Suppress
1
Tcm Name
雷公藤
Admet Bbb
-0.878
Chi V 3 C
2.27192
Chi V 3 P
8.46623
Es Sum D O
25.697
Es Sum T N
0
E Adj Equ
527.877
E Adj Mag
812.152
Hba Count
6
Hbd Count
0
Iac Total
68.0224
Jurs Rasa
0.63907
Jurs Rncg
0.16114
Jurs Rncs
1.34672
Jurs Rpcg
0.20009
Jurs Rpcs
2.07812
Jurs Rpsa
0.36092
Jurs Sasa
490.555
Jurs Tasa
313.501
Jurs Tpsa
177.054
Num Atoms
26
Num Bonds
32
Num Rings
7
Shadow Xy
76.1087
Shadow Xz
66.3512
Shadow Yz
35.9085
Shadow Nu
2.05523
Tcm Name2
LEI GONG TENG;KUN MING SHAN HAI TANG
V Adj Equ
305.473
V Adj Mag
384
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/triptonide.mol2
Reference
5661
Chi V 3 Ch
0.35355
Dipole Mag
2.8197
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
24.06
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.9139
Kappa 2 Am
3.7457
Kappa 3 Am
1.25155
Num Hdonors
0
Num Chains
5
Num Rings3
3
Num Rings4
0
Num Rings5
1
Num Rings6
3
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
1.934
Es Sum S Ch3
6.336
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-274.631
Jurs Dpsa 3
73.1691
Jurs Fnsa 1
0.77991
Jurs Fnsa 2
-1.73589
Jurs Fnsa 3
-0.12341
Jurs Fpsa 1
0.22008
Jurs Fpsa 2
0.31777
Jurs Fpsa 3
0.02575
Jurs Pnsa 1
382.593
Jurs Pnsa 2
-851.546
Jurs Pnsa 3
-60.5357
Jurs Ppsa 1
107.962
Jurs Ppsa 3
12.6335
Jurs Wnsa 1
187.683
Jurs Wnsa 2
-417.73
Jurs Wnsa 3
-29.6961
Jurs Wpsa 1
52.9614
Jurs Wpsa 3
6.1974
Num Pi Bonds
0
Tcm Name En
Tripterygium wilfordii
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
70.321
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.69
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.034
Es Sum Sss Nh
0
Es Sum Ssss C
-2.355
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
1.259
Admet Ext Ppb
-4.92419
Drug Likeness
0.519
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
4
Es Count S Ch3
3
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
22
Num Ring Bonds
26
Organic Count
26
Rad Of Gyration
2.8831
Shadow Xyfrac
0.74162
Shadow Xzfrac
0.64726
Shadow Yzfrac
0.71913
Strain Energy
28.19
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
4
Es Count Ssss N
0
Molecular Mass
358.142
Molecular Sasa
446.742
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5149
Shadow Ylength
7.07021
Shadow Zlength
7.06242
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
3
Isomeric Smiles
CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4(C2=O)O7)COC6=O)C
Molecular Savol
386.923
Molecule Weight
344.39|358.388
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.61516
Admet Solubility
-4.336
Canonical Smiles
CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2=O)O7)COC6=O)C
Herb Alias Names
38647-11-9(-)-triptonideNSC 165677Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione,3b,4,4a,7a,7b,8b,9,10-octahydro-8b-methyl-6a-(1-methylethyl)-,(3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-Triptolide, 14-deoxy-14-oxo-CHEBI:132267(1S,2S,4S,5S,7S,9S,11S,13S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione(5bS,6aS,7aS,8aS,9aS,9bS,10aS,10bS)-8a-Isopropyl-10b-methyl-1,5b,6,6a,8a,9a,9b,10b-octahydrotris(oxireno)[2',3':4b,52'',3'':6,72''',3''':8a,9]phenanthro[1,2-c]furan-3,8(2H,5H)-dione(3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-6a-isopropyl-8b-methyl-3b,4,4a,7a,7b,8b,9,10-octahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione
Minimized Energy
167.21
Molecular Weight
358.140
Molecular Volume
286.74
Molecular Weight
358.385
Molecule Formula
C20H22O6
Num Macro Chains
0
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1653.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
94.4526
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.954
Admet Ext Hepatotoxic
-3.39183
Admet Unknown Alog P98
0
Molecular Surface Area
317.15
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
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
80.95
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.211
Admet Ext Ppb Applicability#Md
13.5458
Fda Maximum Daily Dose (Fdamdd)
0.763
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.86554
Admet Ext Ppb Applicability#Mdpvalue
0.000732
Molecular Fractional Polar Surface Area
0.255
Admet Ext Hepatotoxic Applicability#Md
13.8118
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.441952
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.774