ITCMDBv1
IngredientID 7679

6-hydroxyeremophilide

C15H22O3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7679
Core Entity Id
11715
Source Entity Count
1
Preferred Name
6-hydroxyeremophilide
Name En
Pubchem Id
14866157
Smiles Canonical
CC1=C2[C@H](C[C@H]3CCC[C@H](C)[C@@]3(C)[C@@H]2O)OC1=O
Molecular Formula
C15H22O3
Molecular Weight
250.3330
Inchikey
YDCNBSJHGGIZNP-WGGGYHPKSA-N
Inchi
InChI=1S/C15H22O3/c1-8-5-4-6-10-7-11-12(9(2)14(17)18-11)13(16)15(8,10)3/h8,10-11,13,16H,4-7H2,1-3H3/t8-,10+,11-,13+,15+/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
2.8020
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
Polar Surface Area
46.5300
Molecular Volume
217.4600
Alogp
2.8020

Names

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

Name
6-Hydroxyeremophilide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-hydroxyeremophilide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-hydroxyeremophilide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蜂斗菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG DOU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Butterbur
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

蜂斗菜FENG DOU CAIJapanese Butterbur

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012433
Tcmid
31189
Tcmbank
TCMBANKIN048692

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.72548
Jx
1.99568
Jy
2.05658
Bic
0.83541
Cic
0.44444
Phi
2.68648
Sic
0.89341
Log D
2.802
Sc 0
18
Sc 1
20
Sc 2
32
Alog P
2.802
Chi 0
13.077
Chi 1
8.45825
Chi 2
8.3288
Pmi X
84.4311
Energy
46.13
Sc 3 C
11
Sc 3 P
48
Smiles
C1(C([H])([H])[H])=C([C@@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]2([H])C3([H])[H])[C@@]3([H])OC1=O
Zagreb
104
Chi 3 C
1.81728
Chi 3 P
8.0005
Chi V 0
11.4015
Chi V 1
7.05586
Chi V 2
6.50743
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.66666
Sc 3 Ch
0
Alog P Mr
68.509
Chi 3 Ch
0
Dipole X
-2.10627
Dipole Y
-4.67665
Dipole Z
0.21837
Iac Mean
1.28528
Is Chiral
0
Tcm Name
蜂斗菜
Admet Bbb
-0.032
Chi V 3 C
1.34256
Chi V 3 P
5.84894
Es Sum D O
11.686
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
2
Hbd Count
1
Iac Total
51.4114
Jurs Rasa
0.73997
Jurs Rncg
0.28844
Jurs Rncs
7.10841
Jurs Rpcg
0.58491
Jurs Rpcs
5.50965
Jurs Rpsa
0.26002
Jurs Sasa
400.489
Jurs Tasa
296.353
Jurs Tpsa
104.137
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
63.8351
Shadow Xz
46.9917
Shadow Yz
32.6662
Shadow Nu
1.81123
Tcm Name2
FENG DOU CAI
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/4051.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.13372
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
10.802
Es Sum Ss O
5.404
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3682
Kappa 2 Am
3.90975
Kappa 3 Am
1.50334
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.279
Es Sum S Ch3
6.228
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-336.243
Jurs Dpsa 3
45.7833
Jurs Fnsa 1
0.91979
Jurs Fnsa 2
-1.23731
Jurs Fnsa 3
-0.10331
Jurs Fpsa 1
0.0802
Jurs Fpsa 2
0.03963
Jurs Fpsa 3
0.01101
Jurs Pnsa 1
368.366
Jurs Pnsa 2
-495.529
Jurs Pnsa 3
-41.3732
Jurs Ppsa 1
32.123
Jurs Ppsa 3
4.41015
Jurs Wnsa 1
147.527
Jurs Wnsa 2
-198.454
Jurs Wnsa 3
-16.5695
Jurs Wpsa 1
12.8649
Jurs Wpsa 3
1.76622
Num Pi Bonds
0
Tcm Name En
Japanese Butterbur
Admet Psa 2 D
47.046
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
4.455
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.31
Es Sum Sss Nh
0
Es Sum Ssss C
-0.084
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.802
Admet Ext Ppb
0.742867
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
3
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.34762
Shadow Xyfrac
0.71927
Shadow Xzfrac
0.63685
Shadow Yzfrac
0.66666
Strain Energy
10.33
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
250.157
Molecular Sasa
418.111
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5605
Shadow Ylength
7.6769
Shadow Zlength
6.38268
Admet Bbb Level
2
Molecular Savol
358.442
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.16447
Admet Solubility
-3.884
Minimized Energy
35.8
Molecular Volume
217.46
Molecular Weight
250.333
Num Macro Chains
0
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.826
Admet Ext Hepatotoxic
-6.49684
Admet Unknown Alog P98
0
Molecular Surface Area
261.63
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.203
Admet Ext Ppb Applicability#Md
12.1168
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.52588
Admet Ext Ppb Applicability#Mdpvalue
0.072403
Molecular Fractional Polar Surface Area
0.177
Admet Ext Hepatotoxic Applicability#Md
11.0499
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.576684
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005282