Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 5Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28746
- Core Entity Id
- 35137
- Source Entity Count
- 1
- Preferred Name
- Osthenol
- Name En
- Pubchem Id
- 5320318
- Smiles Canonical
- CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O)C
- Molecular Formula
- C14H14O3
- Molecular Weight
- 230.2630
- Inchikey
- RAKJVIPCCGXHHS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0073
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6370
- Polar Surface Area
- 46.5300
- Molecular Volume
- 182.4700
- Alogp
- 3.5140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Osthenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Osthenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Osthenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
osthenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 7-hydroxy-8-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
484-14-0
Role
alias
Source
HERB_v2
Preferred
No
Name
484-14-0
Role
alias
Source
TCMBank
Preferred
No
Name
484-14-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-HYDROXY-8-(3-METHYLBUT-2-EN-1-YL)CHROMEN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-8-prenylcoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-8-prenylcoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-8-prenylcoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7X6RF2708X
Role
alias
Source
TCMBank
Preferred
No
Name
7X6RF2708X
Role
alias
Source
itcmdb_public
Preferred
No
Name
7X6RF2708X
Role
alias
Source
HERB_v2
Preferred
No
Name
8-prenylumbelliferone
Role
alias
Source
HERB_v2
Preferred
No
Name
8-prenylumbelliferone
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-8807
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZBM
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000810
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025402390
Role
alias
Source
TCMBank
Preferred
No
Name
AN-7671
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50240868
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K53399718-001-01-8
Role
alias
Source
TCMBank
Preferred
No
Name
C18080
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81485
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81485
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81485
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL350475
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80197508
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1778235745
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000219
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-740-399
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169337-02!7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_007807
Role
alias
Source
TCMBank
Preferred
No
Name
NSC625328
Role
alias
Source
TCMBank
Preferred
No
Name
Ostenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ostenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Osthenol
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL51013
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-7X6RF2708X
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7X6RF2708X
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-7X6RF2708X
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC1618130
Role
alias
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
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
羌活; 小夏密柑; 台湾黄檗; 八朔蜜柑; 三宝柑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIANG HUO; Citrus tamurana; TAI WAN HUANG BO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Incised Notopterygium; Taiwan Corktree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1-Benzopyran-2-one, 7-hydroxy-8-(3-methyl-2-butenyl)-484-14-07-HYDROXY-8-(3-METHYLBUT-2-EN-1-YL)CHROMEN-2-ONE7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI7-hydroxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one7-hydroxy-8-prenylcoumarin7X6RF2708X8-prenylumbelliferoneAC-8807AC1NSZBMACon1_000810AKOS025402390AN-7671BDBM50240868BRD-K53399718-001-01-8C18080CHEBI:81485CHEMBL350475DTXSID80197508MCULE-1778235745MEGxp0_000219MolPort-001-740-399NCGC00169337-02!7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-oneNCI60_007807NSC625328OstenolSCHEMBL51013UNII-7X6RF2708XZINC1618130白芷; 防风Angelica dahurica; Saposhnikovia divaricata1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing羌活; 小夏密柑; 台湾黄檗; 八朔蜜柑; 三宝柑QIANG HUO; Citrus tamurana; TAI WAN HUANG BOIncised Notopterygium; Taiwan Corktree*
Cross References
Trusted external identifiers retained for this final record.
Hit
C0270
Herb
HBIN038382
Npass
NPC244495
Tcmid
16246
Sym Map
SMIT17020
Tcm Id
1202912030120311203212033120341203512036120371203812039120401204112042120431409714098140991410014101141021865191911919219193191942492824929
Pub Chem
5320318
Tcmbank
TCMBANKIN030761TCMBANKIN051839TCMBANKIN056840
Itcmdb Generated
ITX-INGREDIENT-1C072231C50EITX-INGREDIENT-CD665B9B4FE3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45482
Jx
2.40606
Jy
2.49098
Bic
0.75351
Cic
0.63264
Phi
3.2205
Sic
0.84522
Log D
3.131
Sc 0
17
Sc 1
18
Sc 2
25
Type
Blood ingredients,Other ingredients
Alog P
3.514
Chi 0
12.4138
Chi 1
8.07538
Chi 2
7.53184
In Ch I
InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3
Mol Wt
230.263
Pmi X
100.699
Energy
18.78
Sc 3 C
6
Sc 3 P
31
Smiles
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O)C
Zagreb
86
37 Flag
37
Chi 3 C
1.37145
Chi 3 P
5.66128
Chi V 0
9.85756
Chi V 1
5.45782
Chi V 2
4.22162
C Count
14
Kappa 1
13.4321
Kappa 2
5.76
Kappa 3
3.26326
Mol Log P
3.007300000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.56
Chi 3 Ch
0
Dipole X
3.84287
Dipole Y
5.74418
Dipole Z
0.00079
Iac Mean
1.36191
In Ch Ikey
RAKJVIPCCGXHHS-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
白芷; 防风
Admet Bbb
0.188
Chi V 3 C
0.62409
Chi V 3 P
2.58229
Es Sum D O
11.221
Es Sum T N
0
E Adj Equ
201.058
E Adj Mag
282.193
Hba Count
2
Hbd Count
1
Iac Total
42.2193
Jurs Rasa
0.74072
Jurs Rncg
0.2825
Jurs Rncs
9.86779
Jurs Rpcg
0.57853
Jurs Rpcs
5.58921
Jurs Rpsa
0.25927
Jurs Sasa
410.844
Jurs Tasa
304.323
Jurs Tpsa
106.521
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.7759
Shadow Xz
34.8805
Shadow Yz
24.0668
Shadow Nu
3.65348
Tcm Name2
QIANG HUO; Citrus tamurana; TAI WAN HUANG BO
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/osthenol.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
6.9111
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.821
Es Sum Ss O
5.161
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.766
Kappa 2 Am
4.6531
Kappa 3 Am
2.51592
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.357
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.097
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.067
Es Sum Dss C
0.751
Es Sum S Ch3
3.968
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-278.488
Jurs Dpsa 3
44.21
Jurs Fnsa 1
0.83892
Jurs Fnsa 2
-1.07061
Jurs Fnsa 3
-0.09658
Jurs Fpsa 1
0.16107
Jurs Fpsa 2
0.08087
Jurs Fpsa 3
0.01103
Jurs Pnsa 1
344.666
Jurs Pnsa 2
-439.852
Jurs Pnsa 3
-39.6775
Jurs Ppsa 1
66.1782
Jurs Ppsa 3
4.53251
Jurs Wnsa 1
141.604
Jurs Wnsa 2
-180.71
Jurs Wnsa 3
-16.3013
Jurs Wpsa 1
27.1889
Jurs Wpsa 3
1.86215
Num Pi Bonds
0
Tcm Name En
Angelica dahurica; Saposhnikovia divaricata
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
47.046
Es Count Aa N
0
Es Count Aa O
0
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
0.554
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
3
Num H Donors
1
Admet Alog P98
3.514
Admet Ext Ppb
0.854432
Drug Likeness
0.637
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.64657
Shadow Xyfrac
0.62574
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.8
Strain Energy
18.13
Es Count Ss Ch2
1
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
230.094
Molecular Sasa
422.392
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4255
Shadow Ylength
8.84549
Shadow Zlength
3.40099
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O)C
Molecular Savol
373.404
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.28008
Admet Solubility
-3.956
Canonical Smiles
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O)C
Herb Alias Names
484-14-0Ostenol7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one7-hydroxy-8-prenylcoumarin7-Hydroxy-8-(3-methyl-2-butenyl)-2H-1-benzopyran-2-oneUNII-7X6RF2708X8-prenylumbelliferoneCHEBI:814857X6RF2708X
Minimized Energy
0.65
Molecular Volume
182.47
Molecular Weight
230.26 g/mol
Molecule Formula
C14H14O3
Num Macro Chains
0
Molecular Formula
C14H14O3
Molecular Formula
C14H14O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.313
Admet Ext Hepatotoxic
-1.7272
Admet Unknown Alog P98
0
Molecular Surface Area
242.04
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
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.201
Admet Ext Ppb Applicability#Md
11.8557
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5181
Admet Ext Ppb Applicability#Mdpvalue
0.128926
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
11.5702
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008085
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000866