ITCMDBv1
IngredientID 18058

Enmein

C20H26O6

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 6Ingredient: 1Reference: 1Links: 7
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18058
Core Entity Id
23248
Source Entity Count
1
Preferred Name
Enmein
Name En
Pubchem Id
352542
Smiles Canonical
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O
Molecular Formula
C20H26O6
Molecular Weight
362.4220
Inchikey
MQOJPNKACWKUGI-CDKPERABSA-N
Inchi
InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16-,19+,20-/m1/s1
Isomeric Smiles
CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C
Cas Id
Ob Score
Mol Logp
1.1954
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.3820
Polar Surface Area
93.0600
Molecular Volume
292.9200
Alogp
0.8720

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Enmein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Enmein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Enmein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sculponeatin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sculponeatin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
enmein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sculponeatin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
毛叶香茶菜; 毛果香茶菜; 山地香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO YE XIANG CHA CAI; MAO GUO XIANG CHA CAI; SHAN DI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Rabdosia ; Hairyfruit Rabdosia*; Montane Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4S,6S,8R,9R,12S,13S,16R)-6,9-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo(14.2.1.01,13.04,12.08,12)nonadecane-2,18-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4S,6S,8R,9R,12S,13S,16R)-6,9-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3776-39-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3776-39-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70378
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70378
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL453801
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL453801
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20958812
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20958812
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enemin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enemin
Role
alias
Source
HERB_v2
Preferred
No
Name
Enmein
Role
alias
Source
HERB_v2
Preferred
No
Name
Enmein
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC526961
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC526961
Role
alias
Source
HERB_v2
Preferred
No
Name
Sculponeatin D
Role
alias
Source
HERB_v2
Preferred
No
Name
Sculponeatin D
Role
alias
Source
itcmdb_public
Preferred
No
Name
enmein
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Sculponeatin d毛叶香茶菜; 毛果香茶菜; 山地香茶菜MAO YE XIANG CHA CAI; MAO GUO XIANG CHA CAI; SHAN DI XIANG CHA CAIJapanese Rabdosia ; Hairyfruit Rabdosia*; Montane Rabdosia(1S,4S,6S,8R,9R,12S,13S,16R)-6,9-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo(14.2.1.01,13.04,12.08,12)nonadecane-2,18-dione(1S,4S,6S,8R,9R,12S,13S,16R)-6,9-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione3776-39-4CHEBI:70378CHEMBL453801DTXSID20958812EneminNSC526961

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025093HBIN043478
Npass
NPC61071
Tcmid
195626803
Tcm Id
199931999422527225284622
Pub Chem
3525426097406
Tcmbank
TCMBANKIN006108TCMBANKIN043985TCMBANKIN055853
Etcm Ingredient
Enmein
Itcmdb Generated
ITX-INGREDIENT-A3F6D520AFD7ITX-INGREDIENT-B92A0ADC181F

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.02698
Jx
1.66503
Jy
1.73415
Bic
0.7983
Cic
0.67345
Phi
3.1777
Sic
0.85672
Log D
0.872
Sc 0
26
Sc 1
30
Sc 2
52
Alog P
0.872
Chi 0
18.6459
Chi 1
12.1692
Chi 2
12.7521
In Ch I
InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16-,19+,20-/m1/s1
Mol Wt
362.4220000000001
Pmi X
192.66
Energy
230.59
Sc 3 C
21
Sc 3 P
84
Smiles
C1([H])([H])[C@]([H])(OC(=O)[C@@]2(C([H])([H])[C@]([H])(C(=C([H])[H])C2=O)C([H])([H])C3([H])[H])[C@@]34[H])[C@]4(C([H])([H])O[C@@]5([H])O[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1(O[H])[H]CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)O)C
Zagreb
164
Chi 3 C
3.3097
Chi 3 P
12.3256
Chi V 0
15.2342
Chi V 1
9.59481
Chi V 2
9.61512
Kappa 1
18.0556
Kappa 2
5.32544
Kappa 3
1.87755
Mol Log P
1.1954
Sc 3 Ch
0
Alog P Mr
90.607
Chi 3 Ch
0
Dipole X
-1.27732
Dipole Y
-6.62628
Dipole Z
0.02255
Iac Mean
1.38967
In Ch Ikey
MQOJPNKACWKUGI-CDKPERABSA-N
Is Chiral
0
Tcm Name
毛叶香茶菜; 毛果香茶菜; 山地香茶菜
Admet Bbb
-1.373
Chi V 3 C
2.48511
Chi V 3 P
8.48446
Es Sum D O
26.251
Es Sum T N
0
E Adj Equ
464.804
E Adj Mag
696.846
Hba Count
4
Hbd Count
1
Iac Total
72.2631
Jurs Rasa
0.60213
Jurs Rncg
0.16823
Jurs Rncs
7.02997
Jurs Rpcg
0.27749
Jurs Rpcs
0.40214
Jurs Rpsa
0.39786
Jurs Sasa
493.774
Jurs Tasa
297.319
Jurs Tpsa
196.455
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
78.2481
Shadow Xz
61.5373
Shadow Yz
44.2712
Shadow Nu
1.66107
Tcm Name2
MAO YE XIANG CHA CAI; MAO GUO XIANG CHA CAI; SHAN DI XIANG CHA CAI
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/2718.mol2/TCM_database/2007_3d_all/19577.mol2
Reference
4067661
Chi V 3 Ch
0
Dipole Mag
6.74829
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
21.38
Es Sum Ss O
11.577
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.048
Kappa 2 Am
4.84633
Kappa 3 Am
1.67475
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
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
3.963
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.087
Es Sum S Ch3
3.865
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-345.477
Jurs Dpsa 3
83.0854
Jurs Fnsa 1
0.84983
Jurs Fnsa 2
-1.9824
Jurs Fnsa 3
-0.15871
Jurs Fpsa 1
0.15016
Jurs Fpsa 2
0.14912
Jurs Fpsa 3
0.00955
Jurs Pnsa 1
419.625
Jurs Pnsa 2
-978.853
Jurs Pnsa 3
-78.3664
Jurs Ppsa 1
74.1485
Jurs Ppsa 3
4.71899
Jurs Wnsa 1
207.2
Jurs Wnsa 2
-483.332
Jurs Wnsa 3
-38.6953
Jurs Wpsa 1
36.6126
Jurs Wpsa 3
2.33011
Num Pi Bonds
0
Tcm Name En
Japanese Rabdosia ; Hairyfruit Rabdosia*; Montane Rabdosia
Admet Psa 2 D
94.092
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.582
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.863
Es Sum Sss Nh
0
Es Sum Ssss C
-2.422
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
0.872
Admet Ext Ppb
-4.3893
Drug Likeness
0.382
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
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
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
23
Organic Count
26
Rad Of Gyration
2.61962
Shadow Xyfrac
0.7233
Shadow Xzfrac
0.59242
Shadow Yzfrac
0.67976
Strain Energy
157.54
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
362.173
Molecular Sasa
489.922
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1355
Shadow Ylength
8.2358
Shadow Zlength
7.90785
Admet Bbb Level
3
Isomeric Smiles
CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C
Molecular Savol
423.115
Num Atom Classes
25
Num Bridge Bonds
9
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.3745
Admet Solubility
-3.137
Canonical Smiles
CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)O)C
Herb Alias Names
3776-39-4Sculponeatin DEnemin(1S,4S,6S,8R,9R,12S,13S,16R)-6,9-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dioneCHEBI:70378NSC526961(1S,4S,6S,8R,9R,12S,13S,16R)-6,9-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo(14.2.1.01,13.04,12.08,12)nonadecane-2,18-dioneCHEMBL453801DTXSID20958812
Minimized Energy
73.05
Molecular Weight
362.170
Molecular Volume
292.92
Molecular Weight
362.4 g/mol362.417
Num Macro Chains
0
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
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
153.394
Num Bridge Head Atoms
2
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.458
Admet Ext Hepatotoxic
-7.07717
Admet Unknown Alog P98
0
Molecular Surface Area
347.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
93.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.313
Admet Ext Ppb Applicability#Md
18.7298
Fda Maximum Daily Dose (Fdamdd)
0.824
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.13962
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.267
Admet Ext Hepatotoxic Applicability#Md
9.17169
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.340718
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.372536
Quantitative Estimate Of Drug Likeness（Qed）
0.382