Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8852
- Core Entity Id
- 13006
- Source Entity Count
- 1
- Preferred Name
- 8-geranyloxy psoralen
- Name En
- Pubchem Id
- 5317564
- Smiles Canonical
- CC(=CCCC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C)C
- Molecular Formula
- C21H22O4
- Molecular Weight
- 338.4030
- Inchikey
- SOVNCTNQAWWYAQ-OQLLNIDSSA-N
- Inchi
- InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
- Isomeric Smiles
- CC(=CCC/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.6107
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4330
- Polar Surface Area
- 48.6700
- Molecular Volume
- 279.8800
- Alogp
- 5.4790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Geranyloxy Psoralen
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-Geranyloxy psoralen
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-geranyloxy psoralen
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-geranyloxy psoralen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-geranyloxy psoralen
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-9-((3,7-Dimethyl-2,6-octadienyl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
71612-25-4
Role
alias
Source
HERB_v2
Preferred
No
Name
71612-25-4
Role
alias
Source
TCMBank
Preferred
No
Name
71612-25-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7437-55-0
Role
alias
Source
HERB_v2
Preferred
No
Name
7437-55-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7437-55-0
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,7-dimethyl-2,6-octadienyl)oxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-
Role
alias
Source
TCMBank
Preferred
No
Name
8-Geranoxypsoralen
Role
alias
Source
TCMBank
Preferred
No
Name
8-Geranyloxy psoralen
Role
alias
Source
TCMBank
Preferred
No
Name
8-Geranyloxypsoralen, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
8-geranyloxypsoralen
Role
alias
Source
HERB_v2
Preferred
No
Name
8-geranyloxypsoralen
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-geranyloxypsoralen, AldrichCPR
Role
alias
Source
TCMBank
Preferred
No
Name
9-((2E)-3,7-dimethylocta-2,6-dienyloxy)furano[3,2-g]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Geranyloxypsoralen
Role
alias
Source
TCMBank
Preferred
No
Name
9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-{[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]OXY}FURO[3,2-G]CHROMEN-7-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-furo[3,2-g]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVSU
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-38441
Role
alias
Source
TCMBank
Preferred
No
Name
AK112332
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016009380
Role
alias
Source
TCMBank
Preferred
No
Name
AX8156636
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50361381
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1412710
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1412710
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1412710
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2268O12
Role
alias
Source
TCMBank
Preferred
No
Name
KB-250505
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002472920
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-004-956-052
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142593-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142593-02
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4538668
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001397031
Role
alias
Source
TCMBank
Preferred
No
Name
SOVNCTNQAWWYAQ-OQLLNIDSSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ST069304
Role
alias
Source
TCMBank
Preferred
No
Name
ST24045829
Role
alias
Source
TCMBank
Preferred
No
Name
W1271
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthotoxol geranyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthotoxol geranyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthotoxol geranyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC2529828
Role
alias
Source
TCMBank
Preferred
No
Name
8-geranoxypsoralen
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白芷; 云南羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI ZHI; YUN NAN QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica dahurica; Yunnan Pleurospermum
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.
(E)-9-((3,7-Dimethyl-2,6-octadienyl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one71612-25-47437-55-07H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,7-dimethyl-2,6-octadienyl)oxy)-7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-8-Geranoxypsoralen8-Geranyloxypsoralen, analytical standard8-geranyloxypsoralen8-geranyloxypsoralen, AldrichCPR9-((2E)-3,7-dimethylocta-2,6-dienyloxy)furano[3,2-g]chromen-2-one9-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one9-Geranyloxypsoralen9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one9-{[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]OXY}FURO[3,2-G]CHROMEN-7-ONE9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-furo[3,2-g]chromen-2-oneAC1NSVSUAJ-38441AK112332AKOS016009380AX8156636BDBM50361381CHEMBL1412710HMS2268O12KB-250505MLS002472920MolPort-004-956-052NCGC00142593-01NCGC00142593-02SCHEMBL4538668SMR001397031SOVNCTNQAWWYAQ-OQLLNIDSSA-NST069304ST24045829W1271Xanthotoxol geranyl etherZINC2529828白芷; 云南羌活BAI ZHI; YUN NAN QIANG HUOAngelica dahurica; Yunnan Pleurospermum1.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.
Herb
HBIN013735
Npass
NPC216092
Tcmid
8325
Sym Map
SMIT15523
Pub Chem
5317564
Tcmbank
TCMBANKIN030894TCMBANKIN057845
Etcm Ingredient
8-Geranyloxy psoralen8-geranoxypsoralen
Itcmdb Generated
ITX-INGREDIENT-EF44327EE2D5ITX-INGREDIENT-A1A9B12F25ECITX-INGREDIENT-AFD3E12EC622
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.05366
Jx
1.72114
Jy
1.80116
Bic
0.78408
Cic
0.59019
Phi
5.31375
Sic
0.8729
Log D
5.479
Sc 0
25
Sc 1
27
Sc 2
37
Type
Other ingredients
Alog P
5.479
Chi 0
17.8112
Chi 1
12.0417
Chi 2
10.9574
In Ch I
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
Mol Wt
338.4030000000001
Pmi X
204.019
Energy
43.72
Sc 3 C
8
Sc 3 P
47
Smiles
CC(=CCCC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C)C
Zagreb
128
37 Flag
37
Chi 3 C
1.72718
Chi 3 P
8.44632
Chi V 0
14.7958
Chi V 1
8.40244
Chi V 2
6.39905
C Count
21
Kappa 1
19.7531
Kappa 2
9.27392
Kappa 3
5.25848
Mol Log P
5.610700000000005
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.848
Chi 3 Ch
0
Dipole X
-13.8373
Dipole Y
3.42856
Dipole Z
-0.00058
Iac Mean
1.33445
In Ch Ikey
SOVNCTNQAWWYAQ-OQLLNIDSSA-N
Is Chiral
0
Suppress
0
Tcm Name
白芷; 云南羌活
Admet Bbb
0.784
Chi V 3 C
0.86067
Chi V 3 P
4.03368
Es Sum D O
11.595
Es Sum T N
0
E Adj Equ
345.371
E Adj Mag
459.5
Hba Count
4
Hbd Count
0
Iac Total
62.7195
Jurs Rasa
0.83711
Jurs Rncg
0.18775
Jurs Rncs
2.37377
Jurs Rpcg
0.35157
Jurs Rpcs
3.5664
Jurs Rpsa
0.16288
Jurs Sasa
572.719
Jurs Tasa
479.43
Jurs Tpsa
93.2895
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
102.283
Shadow Xz
52.0858
Shadow Yz
29.8048
Shadow Nu
5.3291
Tcm Name2
BAI ZHI; YUN NAN QIANG HUO
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/8-geranoxypsoralen.mol2
Chi V 3 Ch
0
Dipole Mag
14.2557
Es Sum Aa N
0
Es Sum Aa O
5.53
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
11.275
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3949
Kappa 2 Am
7.63695
Kappa 3 Am
4.15859
Num Hdonors
0
Num Chains
4
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
5.395
Es Sum Aa Nh
0
Es Sum Aaa C
1.512
Es Sum Aas C
1.71
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.42
Es Sum Dss C
2.182
Es Sum S Ch3
6.295
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-315.252
Jurs Dpsa 3
48.6321
Jurs Fnsa 1
0.77522
Jurs Fnsa 2
-1.38965
Jurs Fnsa 3
-0.06929
Jurs Fpsa 1
0.22477
Jurs Fpsa 2
0.18575
Jurs Fpsa 3
0.01563
Jurs Pnsa 1
443.986
Jurs Pnsa 2
-795.875
Jurs Pnsa 3
-39.6788
Jurs Ppsa 1
128.733
Jurs Ppsa 3
8.95331
Jurs Wnsa 1
254.279
Jurs Wnsa 2
-455.813
Jurs Wnsa 3
-22.7248
Jurs Wpsa 1
73.7281
Jurs Wpsa 3
5.12773
Num Pi Bonds
0
Tcm Name En
Angelica dahurica; Yunnan Pleurospermum
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
47.715
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.416
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
0
Admet Alog P98
5.479
Admet Ext Ppb
-6.12282
Drug Likeness
0.433
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
4
Es Count Dss C
3
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
25
Rad Of Gyration
3.9512
Shadow Xyfrac
0.52167
Shadow Xzfrac
0.84493
Shadow Yzfrac
0.8101
Strain Energy
24.77
Es Count Ss Ch2
3
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
338.152
Molecular Sasa
573.339
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1249
Shadow Ylength
10.8175
Shadow Zlength
3.40111
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
0
Isomeric Smiles
CC(=CCC/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C)C
Molecular Savol
504.302
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.99767
Admet Solubility
-6.367
Canonical Smiles
CC(=CCCC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C)C
Herb Alias Names
8-geranyloxypsoralen7437-55-0Xanthotoxol geranyl ether71612-25-49-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one9-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-oneCHEMBL14127109-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one9-((3,7-Dimethylocta-2,6-dien-1-yl)-oxy)-7H-furo[3,2-g]chromen-7-one
Minimized Energy
18.95
Molecular Weight
338.150
Molecular Volume
279.88
Molecular Weight
338.4 g/mol
Molecule Formula
C21H22O4
Num Macro Chains
0
Molecular Formula
C21H22O4
Molecular Formula
C21H22O4
Molecular Formula
C21H22O4
Num Rotatable Bonds
6
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
72.2907
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.236
Admet Ext Hepatotoxic
-9.71446
Admet Unknown Alog P98
0
Molecular Surface Area
360.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
48.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.126
Admet Ext Ppb Applicability#Md
13.6106
Fda Maximum Daily Dose (Fdamdd)
0.297
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.9353
Admet Ext Ppb Applicability#Mdpvalue
0.000562
Molecular Fractional Polar Surface Area
0.135
Admet Ext Hepatotoxic Applicability#Md
14.0946
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.433