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
Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49691
- Core Entity Id
- 92702
- Source Entity Count
- 1
- Preferred Name
- methyl abietatrien-18-oate
- Name En
- Pubchem Id
- 92221225
- Smiles Canonical
- COC(=O)[C@@]1(C)CCC[C@@]2(C)c3ccc(C(C)C)cc3CC[C@@H]21
- Molecular Formula
- C21H30O2
- Molecular Weight
- 314.4620
- Inchikey
- PGZCJOPTDHWYES-JBACZVJFSA-N
- Inchi
- InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.6150
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 26.3000
- Molecular Volume
- 291.2000
- Alogp
- 5.6150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
methyl abietatrien-18-oate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl abietatrien-18-oate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria agallocha
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
沉香Aquilaria agallochaCHEN XIANG5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN032388
Etcm Ingredient
methyl abietatrien-18-oate
Itcmdb Generated
ITX-INGREDIENT-573C842B625CITX-INGREDIENT-6F2E466E09CE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.969
Jx
2.03202
Jy
2.06304
Bic
0.817
Cic
0.55455
Phi
4.16345
Sic
0.8774
Log D
5.615
Sc 0
23
Sc 1
25
Sc 2
39
Alog P
5.615
Chi 0
16.8281
Chi 1
10.8254
Chi 2
10.4881
Pmi X
104.833
Energy
42.63
Sc 3 C
14
Sc 3 P
56
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])(c(c([H])c([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c2[H])c2C([H])([H])C3([H])[H])[C@@]3([H])[C@](C(OC([H])([H])[H])=O)(C([H])([H])[H])C1([H])[H]
Zagreb
128
37 Flag
37
Chi 3 C
2.47623
Chi 3 P
9.40013
Chi V 0
15.2388
Chi V 1
9.04416
Chi V 2
8.34261
C Count
21
Kappa 1
17.8112
Kappa 2
6.37869
Kappa 3
2.80612
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
94.213
Chi 3 Ch
0
Dipole X
1.95841
Dipole Y
7.70887
Dipole Z
0.25865
Iac Mean
1.17234
Is Chiral
0
Tcm Name
沉香
Admet Bbb
1.166
Chi V 3 C
1.95746
Chi V 3 P
6.69572
Es Sum D O
12.518
Es Sum T N
0
E Adj Equ
339.377
E Adj Mag
490.261
Hba Count
2
Hbd Count
0
Iac Total
62.1344
Jurs Rasa
0.91396
Jurs Rncg
0.23564
Jurs Rncs
3.02984
Jurs Rpcg
0.72252
Jurs Rpcs
1.04705
Jurs Rpsa
0.08603
Jurs Sasa
505.007
Jurs Tasa
461.557
Jurs Tpsa
43.4504
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
81.203
Shadow Xz
62.521
Shadow Yz
35.1914
Shadow Nu
2.36609
Tcm Name2
Aquilaria agallocha
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/methyl abietatrien-18-oate.mol2
Chi V 3 Ch
0
Dipole Mag
7.95795
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
5.186
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6989
Kappa 2 Am
5.73449
Kappa 3 Am
2.46249
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.048
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.411
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.018
Es Sum S Ch3
10.554
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-371.202
Jurs Dpsa 3
34.9466
Jurs Fnsa 1
0.86752
Jurs Fnsa 2
-1.17405
Jurs Fnsa 3
-0.06257
Jurs Fpsa 1
0.13247
Jurs Fpsa 2
0.04892
Jurs Fpsa 3
0.00663
Jurs Pnsa 1
438.104
Jurs Pnsa 2
-592.902
Jurs Pnsa 3
-31.5969
Jurs Ppsa 1
66.9027
Jurs Ppsa 3
3.34972
Jurs Wnsa 1
221.246
Jurs Wnsa 2
-299.419
Jurs Wnsa 3
-15.9566
Jurs Wpsa 1
33.7864
Jurs Wpsa 3
1.69163
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.417
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.949
Es Sum Sss Nh
0
Es Sum Ssss C
-0.236
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
5.615
Admet Ext Ppb
3.10338
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
5
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
16
Organic Count
23
Rad Of Gyration
2.63639
Shadow Xyfrac
0.70614
Shadow Xzfrac
0.61538
Shadow Yzfrac
0.72408
Strain Energy
21.04
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
314.225
Molecular Sasa
529.919
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5044
Shadow Ylength
7.41694
Shadow Zlength
6.55274
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Molecular Savol
454.18
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.876764
Admet Solubility
-6.871
Minimized Energy
21.59
Molecular Weight
314.220
Molecular Volume
291.2
Molecular Weight
314.462
Num Macro Chains
0
Molecular Formula
C21H30O2
Molecular Formula
C21H30O2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.824
Admet Ext Hepatotoxic
-6.49812
Admet Unknown Alog P98
0
Molecular Surface Area
361.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.093
Admet Ext Ppb Applicability#Md
9.33063
Fda Maximum Daily Dose (Fdamdd)
0.610
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.4656
Admet Ext Ppb Applicability#Mdpvalue
0.987624
Molecular Fractional Polar Surface Area
0.072
Admet Ext Hepatotoxic Applicability#Md
10.1981
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.057523
Quantitative Estimate Of Drug Likeness（Qed）
0.719