Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45479
- Core Entity Id
- 88490
- Source Entity Count
- 1
- Preferred Name
- curcuminol D
- Name En
- Pubchem Id
- Smiles Canonical
- CC1(C)CCC[C@@]2(C)[C@@H]1CC=C1C[C@@H](O)CC(C=O)=CC[C@@H]12
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4510
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0830
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 37.2900
- Molecular Volume
- 278.1700
- Alogp
- 4.0830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
curcuminol D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
curcuminol D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
莪朮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
温郁金Curcuma wenyujin
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curcuma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.破血消症药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-breaking mass-eliminating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
莪朮温郁金Curcuma wenyujinCurcuma8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal4.破血消症药(6-6)blood-breaking mass-eliminating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN018539
Etcm Ingredient
curcuminol D
Itcmdb Generated
ITX-INGREDIENT-67F31A368D97ITX-INGREDIENT-C1D74BF397E6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.69784
Jx
1.97319
Jy
1.99412
Bic
0.77769
Cic
0.76158
Phi
4.0923
Sic
0.82921
Log D
4.083
Sc 0
22
Sc 1
24
Sc 2
37
Alog P
4.083
Chi 0
15.9578
Chi 1
10.3652
Chi 2
10.2727
Pmi X
123.582
Energy
58.73
Sc 3 C
13
Sc 3 P
50
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C(C([H])=O)C([H])([H])[C@]([H])(O[H])C2([H])[H])C2=C([H])C3([H])[H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
Zagreb
122
37 Flag
37
Chi 3 C
2.62262
Chi 3 P
8.42224
Chi V 0
14.2693
Chi V 1
8.87833
Chi V 2
8.66252
C Count
20
Kappa 1
16.8438
Kappa 2
6.13586
Kappa 3
3.03999
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
92.009
Chi 3 Ch
0
Dipole X
0.67993
Dipole Y
-4.89571
Dipole Z
-1.09471
Iac Mean
1.16879
Is Chiral
0
Tcm Name
莪朮
Admet Bbb
0.505
Chi V 3 C
2.31216
Chi V 3 P
6.84507
Es Sum D O
11.202
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
1
Hbd Count
1
Iac Total
60.7776
Jurs Rasa
0.80816
Jurs Rncg
0.27837
Jurs Rncs
12.7657
Jurs Rpcg
0.69621
Jurs Rpcs
23.8779
Jurs Rpsa
0.19183
Jurs Sasa
476.979
Jurs Tasa
385.476
Jurs Tpsa
91.5028
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
75.5752
Shadow Xz
61.2364
Shadow Yz
38.1719
Shadow Nu
1.96656
Tcm Name2
温郁金Curcuma wenyujin
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/4.破血消症药(6-6)/莪朮/温郁金Curcuma wenyujin/Structure/curcuminol D.mol2
Chi V 3 Ch
0
Dipole Mag
5.06246
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
10.296
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.985
Kappa 2 Am
5.6322
Kappa 3 Am
2.7422
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
1
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
5.459
Es Sum Dss C
2.233
Es Sum S Ch3
7.328
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-354.766
Jurs Dpsa 3
54.2267
Jurs Fnsa 1
0.87188
Jurs Fnsa 2
-1.22913
Jurs Fnsa 3
-0.10181
Jurs Fpsa 1
0.12811
Jurs Fpsa 2
0.02673
Jurs Fpsa 3
0.01187
Jurs Pnsa 1
415.873
Jurs Pnsa 2
-586.268
Jurs Pnsa 3
-48.5605
Jurs Ppsa 1
61.1061
Jurs Ppsa 3
5.66623
Jurs Wnsa 1
198.362
Jurs Wnsa 2
-279.637
Jurs Wnsa 3
-23.1623
Jurs Wpsa 1
29.1463
Jurs Wpsa 3
2.70267
Num Pi Bonds
0
Tcm Name En
Curcuma
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
4.破血消症药(6-6)
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.292
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.81
Es Sum Sss Nh
0
Es Sum Ssss C
0.708
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
4.083
Admet Ext Ppb
3.92049
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
3
Es Count Dss C
2
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
30
Num Ring Bonds
18
Organic Count
22
Rad Of Gyration
2.73191
Shadow Xyfrac
0.72575
Shadow Xzfrac
0.64886
Shadow Yzfrac
0.72087
Strain Energy
17.46
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
302.225
Molecular Sasa
514.457
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6233
Shadow Ylength
7.64376
Shadow Zlength
6.92746
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-breaking mass-eliminating medicinal
Admet Bbb Level
1
Molecular Savol
440.728
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.3901
Admet Solubility
-5.045
Minimized Energy
41.27
Molecular Weight
302.220
Molecular Volume
278.17
Molecular Weight
302.451
Num Macro Chains
0
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.589
Admet Ext Hepatotoxic
-7.60421
Admet Unknown Alog P98
0
Molecular Surface Area
342.38
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.153
Admet Ext Ppb Applicability#Md
8.63646
Fda Maximum Daily Dose (Fdamdd)
0.942
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.66012
Admet Ext Ppb Applicability#Mdpvalue
0.99943
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
9.77579
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.522999
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.142128
Quantitative Estimate Of Drug Likeness（Qed）
0.574