Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41073
- Core Entity Id
- 84084
- Source Entity Count
- 1
- Preferred Name
- oxypeucedanin hydrate 3-butyl ether
- Name En
- Pubchem Id
- Smiles Canonical
- *C(C)(C)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12
- Molecular Formula
- C17H18O5
- Molecular Weight
- 287.2870
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.5840
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 68.9000
- Molecular Volume
- 250.0400
- Alogp
- 2.5840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
oxypeucedanin hydrate 3-butyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
oxypeucedanin hydrate 3-butyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica dahurica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白芷Angelica dahurica1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN003318
Etcm Ingredient
oxypeucedanin hydrate 3-butyl ether
Itcmdb Generated
ITX-INGREDIENT-1C822813CE15ITX-INGREDIENT-8CD9F8010DCC
Attributes
Merged source attributes and domain-specific metadata.
Log D
2.584
Alog P
2.584
Energy
56.88
Smiles
c12c(C([H])=C([H])C(=O)O1)c(OC([H])([H])[C@@]([H])(O[H])C([*])(C([H])([H])[H])C([H])([H])[H])c3c(oc([H])c3[H])c2[H]
37 Flag
37
C Count
16
N Count
0
O Count
5
P Count
0
S Count
0
Alog P Mr
75.213
Is Chiral
0
Tcm Name
白芷
Es Sum D O
11.347
Es Sum T N
0
Hba Count
4
Hbd Count
1
Num Atoms
22
Num Bonds
24
Num Rings
3
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/oxypeucedanin hydrate 3-butyl ether.mol2
Es Sum Aa N
0
Es Sum Aa O
5.357
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.914
Es Sum Ss O
10.964
Es Sum T Ch
0
Es Sum Ts C
0
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
5.006
Es Sum Aa Nh
0
Es Sum Aaa C
1.363
Es Sum Aas C
1.644
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.007
Es Sum Dss C
-0.429
Es Sum S Ch3
3.882
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Num Pi Bonds
0
Tcm Name En
Angelica dahurica
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.172
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.551
Es Sum Sss Nh
0
Es Sum Ssss C
-0.098
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Ext Ppb
-0.523704
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
15
Num Ring Bonds
15
Organic Count
21
Strain Energy
31.71
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
287.092
Molecular Sasa
467.561
Num Metal Atoms
0
Num Rings9 Plus
0
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Molecular Savol
416.238
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.00198
Minimized Energy
25.17
Molecular Weight
302.120
Molecular Volume
250.04
Molecular Weight
287.287
Num Macro Chains
0
Molecular Formula
C17H18O5
Molecular Formula
C16H15*O5
Num Aromatic Bonds
10
Num Aromatic Rings
2
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
4
Molecular Polar Sasa
107.792
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.827
Admet Ext Hepatotoxic
-1.18784
Molecular Surface Area
323.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
68.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.23
Admet Ext Ppb Applicability#Md
12.9541
Fda Maximum Daily Dose (Fdamdd)
0.905
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3759
Admet Ext Ppb Applicability#Mdpvalue
0.006554
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
12.4076
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.9e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.751