Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 11Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21162
- Core Entity Id
- 26708
- Source Entity Count
- 1
- Preferred Name
- Helioscopinolide c
- Name En
- Pubchem Id
- 101627297
- Smiles Canonical
- CC1(C)[C@H](O)C(=O)C[C@@]2(C)[C@H]3C[C@@H]4OC(=O)C=C4C=C3CC[C@@H]12
- Molecular Formula
- C20H26O4
- Molecular Weight
- 330.4240
- Inchikey
- PTWUMSGLZPRHJW-RZRATATOSA-N
- Inchi
- InChI=1S/C20H26O4/c1-10-12-7-11-5-6-16-19(2,3)17(22)14(21)9-20(16,4)13(11)8-15(12)24-18(10)23/h7,13,15-17,22H,5-6,8-9H2,1-4H3/t13-,15-,16-,17-,20+/m1/s1
- Isomeric Smiles
- CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CC(=O)[C@H](C4(C)C)O)C
- Cas Id
- 84744-65-0
- Ob Score
- 42.5265
- Mol Logp
- 2.9508
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6940
- Polar Surface Area
- 63.6000
- Molecular Volume
- 264.1000
- Alogp
- 2.2480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Helioscopinolide C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Helioscopinolide c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Helioscopinolide c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
helioscopinolide C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
helioscopinolide C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
泽漆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Euphorbia helioscopia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f]benzofuran-2,9-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f]benzofuran-2,9-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5269902
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5269902
Role
alias
Source
HERB_v2
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
ZE QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sun Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
helioscopinolide c
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
泽漆Euphorbia helioscopia(3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f]benzofuran-2,9-dioneCHEMBL52699024.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinalZE QISun Euphorbia
Cross References
Trusted external identifiers retained for this final record.
Cas
84744-65-0
Herb
HBIN028959
Npass
NPC31361
Tcmid
9312
Tcmsp
MOL013416
Sym Map
SMIT14067
Pub Chem
101627297
Tcmbank
TCMBANKIN024425TCMBANKIN047925
Etcm Ingredient
helioscopinolide C
Itcmdb Generated
ITX-INGREDIENT-5362CBDBA708ITX-INGREDIENT-630421FF90EC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.969
Jx
1.71683
Jy
1.76075
Bic
0.80886
Cic
0.55455
Phi
3.08139
Sic
0.8774
Log D
2.248
Sc 0
23
Sc 1
26
Sc 2
43
Type
Other ingredients
Alog P
2.248
Chi 0
16.5685
Chi 1
10.731
Chi 2
11.3619
In Ch I
InChI=1S/C20H26O4/c1-10-12-7-11-5-6-16-19(2,3)17(22)14(21)9-20(16,4)13(11)8-15(12)24-18(10)23/h7,13,15-17,22H,5-6,8-9H2,1-4H3/t13-,15-,16-,17-,20+/m1/s1
Mol Wt
330.424
Pmi X
117.419
Cas Id
84744-65-0
Energy
56.8
Sc 3 C
16
Sc 3 P
62
Smiles
C1(=O)C([H])([H])[C@@](C([H])([H])[H])([C@]2([H])C(=C([H])C(=C([H])C(=O)O3)[C@]3([H])C2([H])[H])C([H])([H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Zagreb
138
37 Flag
37
Chi 3 C
3.0144
Chi 3 P
9.96439
Chi V 0
13.9645
Chi V 1
8.5671
Chi V 2
8.54148
C Count
19
Kappa 1
16.4674
Kappa 2
5.24716
Kappa 3
2.28928
Mol Log P
2.950800000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
86.668
Chi 3 Ch
0
Dipole X
3.42693
Dipole Y
-4.61352
Dipole Z
-1.36168
Iac Mean
1.32587
In Ch Ikey
PTWUMSGLZPRHJW-RZRATATOSA-N
Is Chiral
0
Ob Score
42.5265351542.527
Suppress
0
Tcm Name
泽漆
Admet Bbb
-0.477
Chi V 3 C
2.30097
Chi V 3 P
6.94088
Es Sum D O
24.018
Es Sum T N
0
E Adj Equ
371.639
E Adj Mag
552.659
Hba Count
3
Hbd Count
1
Iac Total
62.316
Jurs Rasa
0.65072
Jurs Rncg
0.22649
Jurs Rncs
7.52324
Jurs Rpcg
0.41381
Jurs Rpcs
3.798
Jurs Rpsa
0.34927
Jurs Sasa
466.182
Jurs Tasa
303.357
Jurs Tpsa
162.826
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
72.8602
Shadow Xz
57.1259
Shadow Yz
35.7383
Shadow Nu
2.1671
Tcm Name2
ZE QI
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/泽漆/Structure/3D/helioscopinolide C.mol2
Reference
660, 4585
Chi V 3 Ch
0
Dipole Mag
5.90614
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
10.397
Es Sum Ss O
5.428
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.2784
Kappa 2 Am
4.63871
Kappa 3 Am
1.97423
Num Hdonors
1
Num Chains
6
Num Rings3
0
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
3.731
Es Sum Dss C
2.048
Es Sum S Ch3
6.248
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-297.597
Jurs Dpsa 3
63.4462
Jurs Fnsa 1
0.81918
Jurs Fnsa 2
-1.3915
Jurs Fnsa 3
-0.12332
Jurs Fpsa 1
0.18081
Jurs Fpsa 2
0.12508
Jurs Fpsa 3
0.01278
Jurs Pnsa 1
381.89
Jurs Pnsa 2
-648.689
Jurs Pnsa 3
-57.4883
Jurs Ppsa 1
84.2926
Jurs Ppsa 3
5.95789
Jurs Wnsa 1
178.03
Jurs Wnsa 2
-302.408
Jurs Wnsa 3
-26.8
Jurs Wpsa 1
39.2957
Jurs Wpsa 3
2.77746
Num Pi Bonds
0
Tcm Name En
Euphorbia helioscopia
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Admet Psa 2 D
64.347
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
3.162
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.47
Es Sum Sss Nh
0
Es Sum Ssss C
-0.567
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.248
Admet Ext Ppb
-0.135279
Drug Likeness
0.694
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
2
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
4
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
3.21406
Shadow Xyfrac
0.63837
Shadow Xzfrac
0.65443
Shadow Yzfrac
0.67857
Strain Energy
16.39
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
316.167
Molecular Sasa
475.626
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7538
Shadow Ylength
8.29841
Shadow Zlength
6.34661
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CC(=O)[C@H](C4(C)C)O)C
Molecular Savol
411.912
Molecule Weight
330.46
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.84
Admet Solubility
-4.015
Canonical Smiles
CC1=C2C=C3CCC4C(C(C(=O)CC4(C3CC2OC1=O)C)O)(C)C
Herb Alias Names
CHEMBL5269902(3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f]benzofuran-2,9-dione
Minimized Energy
40.41
Molecular Weight
330.180
Molecular Volume
264.1
Molecular Weight
316.391
Num Macro Chains
0
Molecular Formula
C20H26O4
Molecular Formula
C19H24O4
Molecular Formula
C20H26O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.641
Admet Ext Hepatotoxic
-6.2943
Admet Unknown Alog P98
0
Molecular Surface Area
322.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.235
Admet Ext Ppb Applicability#Md
11.1345
Fda Maximum Daily Dose (Fdamdd)
0.905
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.74179
Admet Ext Ppb Applicability#Mdpvalue
0.417358
Molecular Fractional Polar Surface Area
0.196
Admet Ext Hepatotoxic Applicability#Md
11.6503
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.490474
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000641
Quantitative Estimate Of Drug Likeness（Qed）
0.762