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Herb: 4Ingredient: 1Target: 5Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7073
- Core Entity Id
- 11044
- Source Entity Count
- 1
- Preferred Name
- 5-methoxy-8-hydroxypsoralen
- Name En
- Pubchem Id
- 71357574
- Smiles Canonical
- COc1c2ccoc2c(O)c2oc(=O)ccc12
- Molecular Formula
- C11H6O5
- Molecular Weight
- 218.1640
- Inchikey
- XDASEBHPSSDPDJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H6O5/c12-7-4-8(13)16-11-6(7)3-5-1-2-15-10(5)9(11)14/h1-4,12,14H
- Isomeric Smiles
- C1=COC2=C(C3=C(C=C21)C(=CC(=O)O3)O)O
- Cas Id
- 1603-47-0
- Ob Score
- 48.3961
- Mol Logp
- 1.9504
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5630
- Polar Surface Area
- 68.9000
- Molecular Volume
- 166.3500
- Alogp
- 1.9440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Methoxy-8-Hydroxypsoralen
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Methoxy-8-hydroxy-psoralen
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methoxy-8-hydroxypsoralen
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methoxy-8-hydroxypsoralen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-methoxy-8-hydroxypsoralen
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
杭白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HANG BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
28437-68-5
Role
alias
Source
HERB_v2
Preferred
No
Name
28437-68-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9-Dihydroxy-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,9-Dihydroxy-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9-Dihydroxyfuro(3,2-g)chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9-Dihydroxyfuro(3,2-g)chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 5,9-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 5,9-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-5-methoxypsoralen
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-5-methoxypsoralen
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00781640
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00781640
Role
alias
Source
itcmdb_public
Preferred
No
Name
L7XXM6C886
Role
alias
Source
HERB_v2
Preferred
No
Name
L7XXM6C886
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-L7XXM6C886
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-L7XXM6C886
Role
alias
Source
itcmdb_public
Preferred
No
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
Name
白芷; 防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica dahurica; Saposhnikovia divaricata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5-methoxy-8-hydroxy-psoralen
Role
alias
Source
TCMBank
Preferred
No
Name
8-Hydroxybergapten
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9-hydroxy-4-methoxypsoralen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1603-47-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-4-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
9-HYDROXY-4-METHOXY-PSORALEN
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Hydroxy-4-methoxypsoralen
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy-4-methoxy-7-furo[3,2-g]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
9-hydroxy-4-methoxy-furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-hydroxy-4-methoxyfuro[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1934069
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBZ9E8KHG6
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-KBZ9E8KHG6
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-Methoxy-8-hydroxy-psoralen杭白芷HANG BAI ZHITaiwan Angelica28437-68-55,9-Dihydroxy-7H-furo[3,2-g][1]benzopyran-7-one5,9-Dihydroxyfuro(3,2-g)chromen-7-one7H-Furo(3,2-g)(1)benzopyran-7-one, 5,9-dihydroxy-8-hydroxy-5-methoxypsoralenDTXSID00781640L7XXM6C886UNII-L7XXM6C886白芷Angelica dahurica1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing白芷; 防风Angelica dahurica; Saposhnikovia divaricata8-Hydroxybergapten9-hydroxy-4-methoxypsoralen1603-47-07H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-4-methoxy-9-HYDROXY-4-METHOXY-PSORALEN9-hydroxy-4-methoxy-7-furo[3,2-g]chromenone9-hydroxy-4-methoxy-furo[3,2-g]chromen-7-one9-hydroxy-4-methoxyfuro[3,2-g]chromen-7-oneCHEMBL1934069KBZ9E8KHG6UNII-KBZ9E8KHG6
Cross References
Trusted external identifiers retained for this final record.
Cas
1603-47-0
Herb
HBIN011745HBIN013772HBIN014116
Npass
NPC281835
Tcmid
1396129482
Tcmsp
MOL002552MOL011755
Sym Map
SMIT04771SMIT12614
Tcm Id
1627419451
Pub Chem
713575743083726
Tcmbank
TCMBANKIN051842TCMBANKIN032916TCMBANKIN057829TCMBANKIN058445TCMBANKIN003821TCMBANKIN061696
Etcm Ingredient
5-methoxy-8-hydroxypsoralen
Itcmdb Generated
ITX-INGREDIENT-21F561741E0CITX-INGREDIENT-9BE692B93C7DITX-INGREDIENT-772BA621C24EITX-INGREDIENT-B183FF772351
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73452
Jx
2.33714
Jy
2.48756
Bic
0.7945
Cic
0.35294
Phi
2.11969
Sic
0.91365
Log D
1.944
Sc 0
17
Sc 1
19
Sc 2
28
Type
Blood ingredients,Other ingredients
Alog P
1.944
Chi 0
11.9912
Chi 1
8.21954
Chi 2
7.43576
In Ch I
InChI=1S/C11H6O5/c12-7-4-8(13)16-11-6(7)3-5-1-2-15-10(5)9(11)14/h1-4,12,14H
Mol Wt
218.164
Pmi X
106.089
Cas Id
1603-47-0
Energy
50.7
Sc 3 C
7
Sc 3 P
41
Smiles
C1(=O)Oc(c(O[H])c(oc([H])c2[H])c2c3OC([H])([H])[H])c3C([H])=C1[H]
Zagreb
94
37 Flag
37
Chi 3 C
1.16153
Chi 3 P
6.76411
Chi V 0
8.8896
Chi V 1
4.92087
Chi V 2
3.54248
C Count
12
Kappa 1
12.0554
Kappa 2
4.59183
Kappa 3
1.86555
Mol Log P
1.950400000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
58.622
Chi 3 Ch
0
Dipole X
-2.78365
Dipole Y
1.40632
Dipole Z
-0.00011
Iac Mean
1.49868
In Ch Ikey
XDASEBHPSSDPDJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
48.3960592848.39605928;28.12159828
Suppress
0
Tcm Name
杭白芷
Admet Bbb
-0.637
Chi V 3 C
0.40144
Chi V 3 P
2.62211
Es Sum D O
11.16
Es Sum T N
0
E Adj Equ
224.729
E Adj Mag
325.212
Hba Count
4
Hbd Count
1
Iac Total
37.4672
Jurs Rasa
0.5949
Jurs Rncg
0.2198
Jurs Rncs
9.75018
Jurs Rpcg
0.30466
Jurs Rpcs
3.01696
Jurs Rpsa
0.40509
Jurs Sasa
376.758
Jurs Tasa
224.136
Jurs Tpsa
152.621
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
63.7877
Shadow Xz
31.0694
Shadow Yz
27.2055
Shadow Nu
3.30598
Tcm Name2
HANG BAI ZHI
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/5415.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
3.11871
Es Sum Aa N
0
Es Sum Aa O
5.147
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.961
Es Sum Ss O
10.227
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.2197
Kappa 2 Am
3.52599
Kappa 3 Am
1.33785
Num Hdonors
2
Num Chains
3
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
3.113
Es Sum Aa Nh
0
Es Sum Aaa C
0.87
Es Sum Aas C
0.902
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.821
Es Sum Dss C
-0.541
Es Sum S Ch3
1.503
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-6.25637
Jurs Dpsa 3
57.2801
Jurs Fnsa 1
0.5083
Jurs Fnsa 2
-0.82353
Jurs Fnsa 3
-0.12092
Jurs Fpsa 1
0.49169
Jurs Fpsa 2
0.4689
Jurs Fpsa 3
0.03111
Jurs Pnsa 1
191.507
Jurs Pnsa 2
-310.269
Jurs Pnsa 3
-45.5566
Jurs Ppsa 1
185.251
Jurs Ppsa 3
11.7235
Jurs Wnsa 1
72.1517
Jurs Wnsa 2
-116.896
Jurs Wnsa 3
-17.1638
Jurs Wpsa 1
69.7946
Jurs Wpsa 3
4.41689
Num Pi Bonds
0
Tcm Name En
Taiwan Angelica
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
68.53
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
1.945
Admet Ext Ppb
-4.12317
Drug Likeness
0.563
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
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
1
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 Hacceptors
5
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.67013
Shadow Xyfrac
0.57052
Shadow Xzfrac
0.81286
Shadow Yzfrac
0.80444
Strain Energy
23.74
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
232.037
Molecular Sasa
387.949
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2411
Shadow Ylength
9.94612
Shadow Zlength
3.40021
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
3
Isomeric Smiles
C1=COC2=C(C3=C(C=C21)C(=CC(=O)O3)O)O
Molecular Savol
348.357
Molecule Weight
232.2
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.56621
Admet Solubility
-3.161
Canonical Smiles
C1=COC2=C(C3=C(C=C21)C(=CC(=O)O3)O)O
Herb Alias Names
28437-68-58-hydroxy-5-methoxypsoralenL7XXM6C886UNII-L7XXM6C8865,9-Dihydroxyfuro(3,2-g)chromen-7-one7H-Furo(3,2-g)(1)benzopyran-7-one, 5,9-dihydroxy-5,9-Dihydroxy-7H-furo[3,2-g][1]benzopyran-7-oneDTXSID00781640
Minimized Energy
26.96
Molecular Weight
232.040
Molecular Volume
166.35
Molecular Weight
232.189
Molecule Formula
C12H18O5
Num Macro Chains
0
Molecular Formula
C12H8O5
Molecular Formula
C12H8O5
Molecular Formula
C11H6O5
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
107.792
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.399
Admet Ext Hepatotoxic
0.387672
Admet Unknown Alog P98
0
Molecular Surface Area
215.09
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
5
Molecular Polar Surface Area
68.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.277
Admet Ext Ppb Applicability#Md
12.6087
Fda Maximum Daily Dose (Fdamdd)
0.058
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5072
Admet Ext Ppb Applicability#Mdpvalue
0.019537
Molecular Fractional Polar Surface Area
0.32
Admet Ext Hepatotoxic Applicability#Md
11.192
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000007
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003306
Quantitative Estimate Of Drug Likeness（Qed）
0.651