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Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41051
- Core Entity Id
- 84062
- Source Entity Count
- 1
- Preferred Name
- 5-(2-hydroxy-3-methoxy-3-methylbutoxy)psoralen
- Name En
- Pubchem Id
- 44144313
- Smiles Canonical
- COC(C)(C)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12
- Molecular Formula
- C17H18O6
- Molecular Weight
- 318.3210
- Inchikey
- UHENVVIVPZCJOA-AWEZNQCLSA-N
- Inchi
- InChI=1S/C17H18O6/c1-17(2,20-3)14(18)9-22-16-10-4-5-15(19)23-13(10)8-12-11(16)6-7-21-12/h4-8,14,18H,9H2,1-3H3/t14-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.1270
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 78.1300
- Molecular Volume
- 253.4700
- Alogp
- 2.1270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-(2-hydroxy-3-methoxy-3-methylbutoxy)psoralen
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-(2-hydroxy-3-methoxy-3-methylbutoxy)psoralen
Role
preferred
Source
TCMBank
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
TCMBANKIN003235
Etcm Ingredient
5-(2-hydroxy-3-methoxy-3-methylbutoxy)psoralen
Itcmdb Generated
ITX-INGREDIENT-9C6BD0D7AC9BITX-INGREDIENT-DA4A7E4A3407
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.26269
Jx
1.8698
Jy
1.98915
Bic
0.85253
Cic
0.26086
Phi
4.07555
Sic
0.94233
Log D
2.127
Sc 0
23
Sc 1
25
Sc 2
37
Alog P
2.127
Chi 0
16.6125
Chi 1
10.9199
Chi 2
10.4171
Pmi X
252.918
Energy
58.48
Sc 3 C
11
Sc 3 P
49
Smiles
c12c(C([H])=C([H])C(=O)O1)c(OC([H])([H])[C@]([H])(O[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c3c(oc([H])c3[H])c2[H]
Zagreb
124
37 Flag
37
Chi 3 C
2.28485
Chi 3 P
8.90497
Chi V 0
13.1597
Chi V 1
7.22253
Chi V 2
5.83872
C Count
17
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.66513
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
82.989
Chi 3 Ch
0
Dipole X
4.57112
Dipole Y
3.62952
Dipole Z
0.4911
Iac Mean
1.45376
Is Chiral
0
Tcm Name
白芷
Admet Bbb
-0.722
Chi V 3 C
1.18112
Chi V 3 P
4.02282
Es Sum D O
11.41
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
5
Hbd Count
1
Iac Total
59.6043
Jurs Rasa
0.68145
Jurs Rncg
0.18511
Jurs Rncs
6.58501
Jurs Rpcg
0.28278
Jurs Rpcs
2.73197
Jurs Rpsa
0.31854
Jurs Sasa
495.846
Jurs Tasa
337.895
Jurs Tpsa
157.951
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
84.7612
Shadow Xz
44.4756
Shadow Yz
39.9764
Shadow Nu
2.26075
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/5-(2-hydroxy-3-methoxy-3-methylbutoxy)psoralen.mol2
Chi V 3 Ch
0
Dipole Mag
5.85746
Es Sum Aa N
0
Es Sum Aa O
5.372
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.23
Es Sum Ss O
16.276
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8887
Kappa 2 Am
5.89966
Kappa 3 Am
2.93693
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
4.945
Es Sum Aa Nh
0
Es Sum Aaa C
1.288
Es Sum Aas C
1.511
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.965
Es Sum Dss C
-0.45
Es Sum S Ch3
5.08
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-56.2688
Jurs Dpsa 3
62.3544
Jurs Fnsa 1
0.55674
Jurs Fnsa 2
-1.16598
Jurs Fnsa 3
-0.10286
Jurs Fpsa 1
0.44325
Jurs Fpsa 2
0.45528
Jurs Fpsa 3
0.0229
Jurs Pnsa 1
276.058
Jurs Pnsa 2
-578.144
Jurs Pnsa 3
-50.9983
Jurs Ppsa 1
219.789
Jurs Ppsa 3
11.3562
Jurs Wnsa 1
136.882
Jurs Wnsa 2
-286.671
Jurs Wnsa 3
-25.2873
Jurs Wpsa 1
108.982
Jurs Wpsa 3
5.6309
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)
Admet Psa 2 D
77.46
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.027
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.834
Es Sum Sss Nh
0
Es Sum Ssss C
-0.744
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.127
Admet Ext Ppb
-2.37976
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
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
18
Num Ring Bonds
15
Organic Count
23
Rad Of Gyration
3.42361
Shadow Xyfrac
0.59598
Shadow Xzfrac
0.6223
Shadow Yzfrac
0.63546
Strain Energy
33.52
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
318.11
Molecular Sasa
502.5
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7112
Shadow Ylength
11.1887
Shadow Zlength
5.62253
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
3
Molecular Savol
442.937
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.09123
Admet Solubility
-3.388
Minimized Energy
24.96
Molecular Weight
318.110
Molecular Volume
253.47
Molecular Weight
318.321
Num Macro Chains
0
Molecular Formula
C17H18O6
Molecular Formula
C17H18O6
Num Aromatic Bonds
10
Num Aromatic Rings
2
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
5
Molecular Polar Sasa
113.823
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.925
Admet Ext Hepatotoxic
-0.138753
Admet Unknown Alog P98
0
Molecular Surface Area
327.68
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
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
78.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.226
Admet Ext Ppb Applicability#Md
13.341
Fda Maximum Daily Dose (Fdamdd)
0.685
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.1772
Admet Ext Ppb Applicability#Mdpvalue
0.001635
Molecular Fractional Polar Surface Area
0.238
Admet Ext Hepatotoxic Applicability#Md
14.4712
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.728