Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 58404
- Core Entity Id
- 101415
- Source Entity Count
- 1
- Preferred Name
- abiesanordine E
- Name En
- Pubchem Id
- 26183540
- Smiles Canonical
- C[C@]12CCC[C@@](C)(C(=O)O)[C@@H]1CCC1=CC(=O)CC[C@@H]12
- Molecular Formula
- C17H24O3
- Molecular Weight
- 276.3710
- Inchikey
- DXXGHDAWCPTRPU-XOSAIJSUSA-N
- Inchi
- InChI=1S/C17H24O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h10,13-14H,3-9H2,1-2H3,(H,19,20)/t13-,14+,16+,17+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.3820
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 54.3700
- Molecular Volume
- 235.9800
- Alogp
- 3.3820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
abiesanordine E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
abiesanordine E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
松花粉 Pinus massoniana;松节
Role
TCM_name
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
松花粉 Pinus massoniana;松节
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN057732
Etcm Ingredient
abiesanordine E
Itcmdb Generated
ITX-INGREDIENT-B17159017B85ITX-INGREDIENT-F54E40E51F39
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.38418
Jx
1.97895
Jy
2.01374
Bic
0.72874
Cic
0.93774
Phi
3.16384
Sic
0.78302
Log D
3.223
Sc 0
20
Sc 1
22
Sc 2
35
Alog P
3.382
Chi 0
14.5436
Chi 1
9.37668
Chi 2
9.43462
Pmi X
90.821
Energy
30.81
Sc 3 C
13
Sc 3 P
50
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])C(=C([H])C(=O)C([H])([H])C2([H])[H])C([H])([H])C3([H])[H])[C@]3([H])[C@@](C(O[H])=O)(C([H])([H])[H])C1([H])[H]
Zagreb
114
37 Flag
37
Chi 3 C
2.34946
Chi 3 P
8.25973
Chi V 0
12.4455
Chi V 1
7.84461
Chi V 2
7.45007
C Count
17
Kappa 1
14.9174
Kappa 2
5.0253
Kappa 3
2.2032
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
77.359
Chi 3 Ch
0
Dipole X
0.01135
Dipole Y
0.39448
Dipole Z
-0.02518
Iac Mean
1.27123
Is Chiral
0
Tcm Name
松花粉 Pinus massoniana;松节
Admet Bbb
0.014
Chi V 3 C
1.77101
Chi V 3 P
6.45638
Es Sum D O
23.464
Es Sum T N
0
E Adj Equ
288.576
E Adj Mag
429.05
Hba Count
2
Hbd Count
0
Iac Total
55.9341
Jurs Rasa
0.68756
Jurs Rncg
0.23811
Jurs Rncs
10.5624
Jurs Rpcg
0.54289
Jurs Rpcs
1.83573
Jurs Rpsa
0.31243
Jurs Sasa
427.153
Jurs Tasa
293.696
Jurs Tpsa
133.457
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
68.2808
Shadow Xz
51.981
Shadow Yz
32.2786
Shadow Nu
2.14571
Tcm Name2
马尾松Pinus massoniana
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/7.止血药(25-26)/3.收敛止血药(9-9)/松花粉 Pinus massoniana/3D/abiesanordine E.mol2
Chi V 3 Ch
0
Dipole Mag
0.39545
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
9.72
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9974
Kappa 2 Am
4.5206
Kappa 3 Am
1.93661
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
1.863
Es Sum Dss C
0.928
Es Sum S Ch3
4.227
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-336.822
Jurs Dpsa 3
51.8318
Jurs Fnsa 1
0.89426
Jurs Fnsa 2
-1.24429
Jurs Fnsa 3
-0.11591
Jurs Fpsa 1
0.10573
Jurs Fpsa 2
0.0515
Jurs Fpsa 3
0.00543
Jurs Pnsa 1
381.987
Jurs Pnsa 2
-531.498
Jurs Pnsa 3
-49.511
Jurs Ppsa 1
45.1654
Jurs Ppsa 3
2.32082
Jurs Wnsa 1
163.167
Jurs Wnsa 2
-227.031
Jurs Wnsa 3
-21.1488
Jurs Wpsa 1
19.2925
Jurs Wpsa 3
0.99134
Num Pi Bonds
0
Tcm Name En
Pinus massoniana;Song jie (pine node)
Level1 Name
7.止血药(25-26)
Level2 Name
3.收敛止血药(9-9)
Admet Psa 2 D
55.417
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
6.305
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.675
Es Sum Sss Nh
0
Es Sum Ssss C
-0.518
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
3.382
Admet Ext Ppb
7.66069
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
1
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.30077
Shadow Xyfrac
0.67599
Shadow Xzfrac
0.64809
Shadow Yzfrac
0.68569
Strain Energy
5.58
Es Count Ss Ch2
7
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
276.173
Molecular Sasa
456.865
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1186
Shadow Ylength
7.69961
Shadow Zlength
6.11388
Level1 Name En
hemostatic medicinal
Level2 Name En
astringent hemostatic medicinal
Admet Bbb Level
1
Molecular Savol
393.429
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.4837
Admet Solubility
-4.476
Minimized Energy
25.23
Molecular Weight
276.170
Molecular Volume
235.98
Molecular Weight
276.371
Num Macro Chains
0
Molecular Formula
C17H24O3
Molecular Formula
C17H24O3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.939
Admet Ext Hepatotoxic
-5.45857
Admet Unknown Alog P98
0
Molecular Surface Area
294.59
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
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.231
Admet Ext Ppb Applicability#Md
7.35873
Fda Maximum Daily Dose (Fdamdd)
0.759
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.15615
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.184
Admet Ext Hepatotoxic Applicability#Md
7.50431
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.718514
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.970796
Quantitative Estimate Of Drug Likeness（Qed）
0.796