Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 5Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36871
- Core Entity Id
- 44181
- Source Entity Count
- 1
- Preferred Name
- Xanthotoxol
- Name En
- Pubchem Id
- 65090
- Smiles Canonical
- C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O
- Molecular Formula
- C11H6O4
- Molecular Weight
- 202.1650
- Inchikey
- JWVYQQGERKEAHW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H
- Isomeric Smiles
- C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O
- Cas Id
- 2009-24-7
- Ob Score
- 29.2139
- Mol Logp
- 2.2448
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5680
- Polar Surface Area
- 59.6700
- Molecular Volume
- 138.5700
- Alogp
- 1.9610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xanthotoxol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthotoxol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xanthotoxol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xanthotoxol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
xanthotoxol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Propenoic acid, 3-(6,7-dihydroxy-5-benzofuranyl)-, .delta.-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
2009-24-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2009-24-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2009-24-7
Role
alias
Source
TCMBank
Preferred
No
Name
5-19-06-00014 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Benzofuranacrylic acid, 6,7-dihydroxy-, gamma-lactone (7CI)
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydroxy-5-benzofuranacrylic acid gamma-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxyfuranocoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxyfuranocoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxyfuranocoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
8-Hydroxypsoralen
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxypsoralen
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxypsoralene
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxypsoralene
Role
alias
Source
TCMBank
Preferred
No
Name
8-Hydroxypsoralene
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxypsoralen
Role
alias
Source
TCMBank
Preferred
No
Name
9-Hydroxy-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-Hydroxy-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Hydroxy-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy-7-furo[3,2-g]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
9-hydroxy-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-hydroxyfuro[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxyfuro[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-hydroxyfuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC-13005
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS031343
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015961084
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0189491
Role
alias
Source
TCMBank
Preferred
No
Name
C00841
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15709
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydro-8-hydroxypsoralen
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 217-923-1
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 401269
Role
alias
Source
TCMBank
Preferred
No
Name
Psoralen, 8-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Psoralen, 8-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Psoralen, 8-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4383185
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308995
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthotoxol
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthotoxol (6CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthotoxol (6CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthotoxol (6CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00895404
Role
alias
Source
TCMBank
Preferred
No
Name
分叉当归;云前胡;羌活;圆当归;欧洲防风草;北沙蔘;蛇床子;亚洲独活;云南羌活;杭白芷;枸橘;欧防风;亚洲独活;白芷;枸橘;云前胡;北沙参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEN CHA DANG GUI;YUN QIAN HU;QIANG HUO;YUAN DANG GUI;Pastinaca sativa;SHE CHUANG ZI;YA ZHOU DU HUO;YUN NAN QIANG HUO;HANG BAI ZHI;GOU JU;SHE CHUANG ZI ;OU FANG FENG;YA ZHOU DU HUO;GOU JU;YUN QIAN HU;BEI SHA SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Furcate Angelica*;Yun Hogfennel ;Incised Notopterygium;AngeIica;Glehnia littoralis;Common Cnidium;Asian Cowparsnip*;Yunnan Pleurospermum;Taiwan Angelica ;Trifol iate-orange ;Common Cnidium;Garden Parsnip ;Asian Cowparsnip*;Angelica dahurica;Trifoliate-orange;Yun Hogfennel;Coastal Glehnia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Propenoic acid, 3-(6,7-dihydroxy-5-benzofuranyl)-, .delta.-lactone2009-24-75-19-06-00014 (Beilstein Handbook Reference)5-Benzofuranacrylic acid, 6,7-dihydroxy-, gamma-lactone (7CI)6,7-Dihydroxy-5-benzofuranacrylic acid gamma-lactone7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-8-Hydroxyfuranocoumarin8-Hydroxypsoralen8-Hydroxypsoralene9-Hydroxy-7H-furo(3,2-g)(1)benzopyran-7-one9-Hydroxy-7H-furo[3,2-g]chromen-7-one9-hydroxy-7-furo[3,2-g]chromenone9-hydroxyfuro[3,2-g]chromen-7-oneAC-13005AIDS031343AKOS015961084BRN 0189491C00841CHEBI:15709Dihydro-8-hydroxypsoralenEINECS 217-923-1InChI=1/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13NSC 401269Psoralen, 8-hydroxy-SCHEMBL4383185ST5308995Xanthotoxol (6CI)ZINC00895404分叉当归;云前胡;羌活;圆当归;欧洲防风草;北沙蔘;蛇床子;亚洲独活;云南羌活;杭白芷;枸橘;欧防风;亚洲独活;白芷;枸橘;云前胡;北沙参FEN CHA DANG GUI;YUN QIAN HU;QIANG HUO;YUAN DANG GUI;Pastinaca sativa;SHE CHUANG ZI;YA ZHOU DU HUO;YUN NAN QIANG HUO;HANG BAI ZHI;GOU JU;SHE CHUANG ZI ;OU FANG FENG;YA ZHOU DU HUO;GOU JU;YUN QIAN HU;BEI SHA SHENFurcate Angelica*;Yun Hogfennel ;Incised Notopterygium;AngeIica;Glehnia littoralis;Common Cnidium;Asian Cowparsnip*;Yunnan Pleurospermum;Taiwan Angelica ;Trifol iate-orange ;Common Cnidium;Garden Parsnip ;Asian Cowparsnip*;Angelica dahurica;Trifoliate-orange;Yun Hogfennel;Coastal Glehnia
Cross References
Trusted external identifiers retained for this final record.
Cas
2009-24-7
Hit
C0487
Herb
HBIN048464
Npass
NPC15819
Tcmid
22759
Tcmsp
MOL001954
Sym Map
SMIT01661SMIT04287
Tcm Id
1215314202192492504692
Pub Chem
65090
Tcmbank
TCMBANKIN012615TCMBANKIN051808
Etcm Ingredient
Xanthotoxol
Itcmdb Generated
ITX-INGREDIENT-80AEFBBF740CITX-INGREDIENT-7A41E98A816B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64022
Jx
2.29994
Jy
2.42528
Bic
0.79394
Cic
0.26666
Phi
1.56229
Sic
0.93174
Log D
1.96
Sc 0
15
Sc 1
17
Sc 2
25
Alog P
1.961
Chi 0
10.4138
Chi 1
7.25402
Chi 2
6.79181
In Ch I
InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H
Mol Wt
202.165
Pmi X
49.7401
Cas Id
2009-24-7
Energy
40.67
Sc 3 C
6
Sc 3 P
35
Smiles
C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O
Zagreb
84
Chi 3 C
1.08662
Chi 3 P
5.98435
Chi V 0
7.5587
Chi V 1
4.38584
Chi V 2
3.2369
Kappa 1
10.173
Kappa 2
3.78559
Kappa 3
1.64571
Mol Log P
2.244800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
52.158
Chi 3 Ch
0
Dipole X
-3.71813
Dipole Y
0.66822
Dipole Z
-0.00026
Iac Mean
1.46072
In Ch Ikey
JWVYQQGERKEAHW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.21393106
Suppress
1
Tcm Name
分叉当归;云前胡;羌活;圆当归;欧洲防风草;北沙蔘;蛇床子;亚洲独活;云南羌活;杭白芷;枸橘;欧防风;亚洲独活;白芷;枸橘;云前胡;北沙参
Admet Bbb
-0.491
Chi V 3 C
0.37274
Chi V 3 P
2.30065
Es Sum D O
11.001
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
3
Hbd Count
1
Iac Total
30.6751
Jurs Rasa
0.59382
Jurs Rncg
0.2698
Jurs Rncs
12.0839
Jurs Rpcg
0.38714
Jurs Rpcs
3.92724
Jurs Rpsa
0.40617
Jurs Sasa
342.057
Jurs Tasa
203.124
Jurs Tpsa
138.934
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
54.9122
Shadow Xz
31.013
Shadow Yz
20.1292
Shadow Nu
3.30014
Tcm Name2
FEN CHA DANG GUI;YUN QIAN HU;QIANG HUO;YUAN DANG GUI;Pastinaca sativa;SHE CHUANG ZI;YA ZHOU DU HUO;YUN NAN QIANG HUO;HANG BAI ZHI;GOU JU;SHE CHUANG ZI ;OU FANG FENG;YA ZHOU DU HUO;GOU JU;YUN QIAN HU;BEI SHA SHEN
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/9005.mol2
Reference
2, 177, 325, 507, 558, 658, 660, 4154, 4454, 5508
Chi V 3 Ch
0
Dipole Mag
3.77769
Es Sum Aa N
0
Es Sum Aa O
5.084
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.797
Es Sum Ss O
4.904
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.4026
Kappa 2 Am
2.78895
Kappa 3 Am
1.12412
Num Hdonors
1
Num Chains
2
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
4.997
Es Sum Aa Nh
0
Es Sum Aaa C
1.102
Es Sum Aas C
0.691
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.917
Es Sum Dss C
-0.497
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-106.811
Jurs Dpsa 3
50.9198
Jurs Fnsa 1
0.65612
Jurs Fnsa 2
-0.86602
Jurs Fnsa 3
-0.12517
Jurs Fpsa 1
0.34387
Jurs Fpsa 2
0.25806
Jurs Fpsa 3
0.0237
Jurs Pnsa 1
224.434
Jurs Pnsa 2
-296.228
Jurs Pnsa 3
-42.8124
Jurs Ppsa 1
117.623
Jurs Ppsa 3
8.10745
Jurs Wnsa 1
76.7693
Jurs Wnsa 2
-101.327
Jurs Wnsa 3
-14.6443
Jurs Wpsa 1
40.2339
Jurs Wpsa 3
2.77321
Num Pi Bonds
0
Tcm Name En
Furcate Angelica*;Yun Hogfennel ;Incised Notopterygium;AngeIica;Glehnia littoralis;Common Cnidium;Asian Cowparsnip*;Yunnan Pleurospermum;Taiwan Angelica ;Trifol iate-orange ;Common Cnidium;Garden Parsnip ;Asian Cowparsnip*;Angelica dahurica;Trifoliate-orange;Yun Hogfennel;Coastal Glehnia
Admet Psa 2 D
59.6
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
1
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
4
Num H Donors
1
Admet Alog P98
1.961
Admet Ext Ppb
-9.25436
Drug Likeness
0.568
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
0
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
4
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
15
Organic Count
15
Rad Of Gyration
2.60649
Shadow Xyfrac
0.64057
Shadow Xzfrac
0.81286
Shadow Yzfrac
0.77492
Strain Energy
21.66
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
202.027
Molecular Sasa
351.764
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2209
Shadow Ylength
7.63957
Shadow Zlength
3.40013
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O
Molecular Savol
317.539
Molecule Weight
202.166|202.17
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.21782
Admet Solubility
-3.058
Canonical Smiles
C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O
Herb Alias Names
2009-24-78-Hydroxypsoralen8-HydroxypsoralenePsoralen, 8-hydroxy-9-Hydroxy-7H-furo[3,2-g]chromen-7-one7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-9-hydroxyfuro[3,2-g]chromen-7-one8-HydroxyfuranocoumarinXanthotoxol (6CI)
Minimized Energy
19.01
Molecular Weight
202.030
Molecular Volume
138.57
Molecular Weight
202.16
Molecule Formula
C11H6O4
Num Macro Chains
0
Molecular Formula
C11H6O4
Molecular Formula
C11H6O4
Molecular Formula
C11H6O4
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1661.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
101.762
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.399
Admet Ext Hepatotoxic
0.775537
Admet Unknown Alog P98
0
Molecular Surface Area
179.77
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
4
Molecular Polar Surface Area
59.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.289
Admet Ext Ppb Applicability#Md
13.3088
Fda Maximum Daily Dose (Fdamdd)
0.257
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5693
Admet Ext Ppb Applicability#Mdpvalue
0.001847
Molecular Fractional Polar Surface Area
0.331
Admet Ext Hepatotoxic Applicability#Md
11.2225
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00083
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002982
Quantitative Estimate Of Drug Likeness（Qed）
0.568