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Herb: 4Ingredient: 1Target: 9Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28670
- Core Entity Id
- 35053
- Source Entity Count
- 1
- Preferred Name
- Oroselol
- Name En
- Pubchem Id
- 160600
- Smiles Canonical
- CC(C)(O)c1cc2c(ccc3ccc(=O)oc32)o1
- Molecular Formula
- C14H12O4
- Molecular Weight
- 244.2460
- Inchikey
- KDJVHSVOXOZBDR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-7,16H,1-2H3
- Isomeric Smiles
- CC(C)(C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
- Cas Id
- 1891-25-4
- Ob Score
- 55.2255
- Mol Logp
- 2.7666
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6680
- Polar Surface Area
- 59.6700
- Molecular Volume
- 186.9300
- Alogp
- 2.4720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oroselol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oroselol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oroselol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oroselol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
oroselol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
甘松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Nardostachys jatamansi
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GAN SONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1891-25-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1891-25-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1891-25-4
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-hydroxy-1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-hydroxy-1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Furo[2,3-h]-1-benzopyran-2-one,8-(1-hydroxy-1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5'-(1-HYDROXY-1-METHYLETHYL)ANGELICIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
5'-(1-HYDROXY-1-METHYLETHYL)ANGELICIN
Role
alias
Source
HERB_v2
Preferred
No
Name
5-BENZOFURANACRYLIC ACID, 4-HYDROXY-2-(1-HYDROXY-1-METHYLETHYL)-, .DELTA.-LACTONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-BENZOFURANACRYLIC ACID, 4-HYDROXY-2-(1-HYDROXY-1-METHYLETHYL)-, .DELTA.-LACTONE
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(1-HYDROXY-1-METHYLETHYL)-2H-FURO(2,3-H)-1-BENZOPYRAN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(1-HYDROXY-1-METHYLETHYL)-2H-FURO(2,3-H)-1-BENZOPYRAN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(1-hydroxy-1-methyl-ethyl)furo[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-(1-hydroxy-1-methylethyl)-2-furo[2,3-h]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
8-(2-HYDROXYPROPAN-2-YL)-2H-FURO[2,3-H]CHROMEN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(2-HYDROXYPROPAN-2-YL)-2H-FURO[2,3-H]CHROMEN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(2-HYDROXYPROPAN-2-YL)-2H-FURO[2,3-H]CHROMEN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
8-(2-hydroxypropan-2-yl)-2-furo[2,3-h][1]benzopyranone
Role
alias
Source
TCMBank
Preferred
No
Name
8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-(2-oxidanylpropan-2-yl)furo[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
A815584
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4NWX
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6A10
Role
alias
Source
TCMBank
Preferred
No
Name
AK561872
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030536206
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4E0041
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7376606158
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-019-936-899
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00385867-01!8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
ZAL9QWX7F8
Role
alias
Source
HERB_v2
Preferred
No
Name
ZAL9QWX7F8
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC5357577
Role
alias
Source
TCMBank
Preferred
No
Name
oroselol
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
Chinese Nardostachys
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
甘松Nardostachys jatamansiGAN SONG1891-25-42H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-hydroxy-1-methylethyl)-2H-Furo[2,3-h]-1-benzopyran-2-one,8-(1-hydroxy-1-methylethyl)-5'-(1-HYDROXY-1-METHYLETHYL)ANGELICIN5-BENZOFURANACRYLIC ACID, 4-HYDROXY-2-(1-HYDROXY-1-METHYLETHYL)-, .DELTA.-LACTONE8-(1-HYDROXY-1-METHYLETHYL)-2H-FURO(2,3-H)-1-BENZOPYRAN-2-ONE8-(1-hydroxy-1-methyl-ethyl)furo[2,3-h]chromen-2-one8-(1-hydroxy-1-methylethyl)-2-furo[2,3-h]chromenone8-(2-HYDROXYPROPAN-2-YL)-2H-FURO[2,3-H]CHROMEN-2-ONE8-(2-hydroxypropan-2-yl)-2-furo[2,3-h][1]benzopyranone8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-one8-(2-oxidanylpropan-2-yl)furo[2,3-h]chromen-2-oneA815584AC1L4NWXAC1Q6A10AK561872AKOS030536206CTK4E0041MCULE-7376606158MolPort-019-936-899NCGC00385867-01!8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-oneZAL9QWX7F8ZINC53575775.理气药(22-22)qi-regulating medicinalChinese Nardostachys
Cross References
Trusted external identifiers retained for this final record.
Cas
1891-25-4
Herb
HBIN038296
Npass
NPC194297
Tcmid
16202
Tcmsp
MOL009298
Sym Map
SMIT10450SMIT17014
Pub Chem
160600
Tcmbank
TCMBANKIN045358TCMBANKIN051440
Etcm Ingredient
Oroselol
Itcmdb Generated
ITX-INGREDIENT-999E573BE700ITX-INGREDIENT-C3DB89BBE449
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68354
Jx
2.1875
Jy
2.29172
Bic
0.77468
Cic
0.48638
Phi
2.20195
Sic
0.88335
Log D
2.472
Sc 0
18
Sc 1
20
Sc 2
31
Alog P
2.472
Chi 0
12.9138
Chi 1
8.4485
Chi 2
8.87779
In Ch I
InChI=1S/C14H12O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-7,16H,1-2H3
Mol Wt
244.246
Pmi X
82.2972
Cas Id
1891-25-4
Energy
40.24
Sc 3 C
10
Sc 3 P
40
Smiles
c1([H])c(c(OC(=O)C([H])=C2[H])c2c([H])c3[H])c3oc1C(C([H])([H])[H])(C([H])([H])[H])O[H]
Zagreb
102
37 Flag
37
Chi 3 C
2.40453
Chi 3 P
6.74267
Chi V 0
10.0587
Chi V 1
5.64294
Chi V 2
4.81982
C Count
14
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
2.4
Mol Log P
2.766600000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.214
Chi 3 Ch
0
Dipole X
-3.41902
Dipole Y
4.02376
Dipole Z
1.64139
Iac Mean
1.42947
In Ch Ikey
KDJVHSVOXOZBDR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
55.2255436755.22554455.226
Suppress
1
Tcm Name
甘松
Admet Bbb
-0.333
Chi V 3 C
1.06971
Chi V 3 P
2.8865
Es Sum D O
11.284
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
3
Hbd Count
0
Iac Total
42.8842
Jurs Rasa
0.68203
Jurs Rncg
0.26738
Jurs Rncs
10.944
Jurs Rpcg
0.39295
Jurs Rpcs
3.89122
Jurs Rpsa
0.31796
Jurs Sasa
406.535
Jurs Tasa
277.272
Jurs Tpsa
129.263
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
64.8603
Shadow Xz
39.9625
Shadow Yz
28.6677
Shadow Nu
2.24723
Tcm Name2
Nardostachys jatamansi
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/5.理气药(22-22)/甘松/Nardostachys jatamansi/Structure/oroselol.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.52941
Es Sum Aa N
0
Es Sum Aa O
5.568
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.93
Es Sum Ss O
5.203
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.1959
Kappa 2 Am
3.54016
Kappa 3 Am
1.79118
Num Hdonors
1
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
5.325
Es Sum Aa Nh
0
Es Sum Aaa C
1.288
Es Sum Aas C
1.751
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.085
Es Sum Dss C
-0.402
Es Sum S Ch3
3.283
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-265.967
Jurs Dpsa 3
49.5566
Jurs Fnsa 1
0.82711
Jurs Fnsa 2
-1.18669
Jurs Fnsa 3
-0.10942
Jurs Fpsa 1
0.17288
Jurs Fpsa 2
0.12779
Jurs Fpsa 3
0.01248
Jurs Pnsa 1
336.251
Jurs Pnsa 2
-482.43
Jurs Pnsa 3
-44.4812
Jurs Ppsa 1
70.2841
Jurs Ppsa 3
5.07548
Jurs Wnsa 1
136.698
Jurs Wnsa 2
-196.125
Jurs Wnsa 3
-18.0832
Jurs Wpsa 1
28.573
Jurs Wpsa 3
2.06336
Num Pi Bonds
0
Tcm Name En
GAN SONG
Level1 Name
5.理气药(22-22)
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
-1.07
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.472
Admet Ext Ppb
1.54607
Drug Likeness
0.668
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
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.80826
Shadow Xyfrac
0.64988
Shadow Xzfrac
0.61505
Shadow Yzfrac
0.6455
Strain Energy
20.17
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
244.074
Molecular Sasa
404.472
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0835
Shadow Ylength
8.25943
Shadow Zlength
5.37704
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(C)(C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
Molecular Savol
360.053
Molecule Weight
244.26
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.29657
Admet Solubility
-3.715
Canonical Smiles
CC(C)(C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
Herb Alias Names
1891-25-48-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-oneZAL9QWX7F82H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-hydroxy-1-methylethyl)-8-(2-HYDROXYPROPAN-2-YL)-2H-FURO[2,3-H]CHROMEN-2-ONE2H-Furo[2,3-h]-1-benzopyran-2-one, 8-(1-hydroxy-1-methylethyl)-5'-(1-HYDROXY-1-METHYLETHYL)ANGELICIN8-(1-HYDROXY-1-METHYLETHYL)-2H-FURO(2,3-H)-1-BENZOPYRAN-2-ONE5-BENZOFURANACRYLIC ACID, 4-HYDROXY-2-(1-HYDROXY-1-METHYLETHYL)-, .DELTA.-LACTONE
Minimized Energy
20.07
Molecular Weight
244.070
Molecular Volume
186.93
Molecular Weight
244.243
Num Macro Chains
0
Molecular Formula
C14H12O4
Molecular Formula
C14H12O4
Molecular Formula
C14H12O4
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
10450.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
101.762
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.609
Admet Ext Hepatotoxic
1.50539
Admet Unknown Alog P98
0
Molecular Surface Area
242.81
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
4
Molecular Polar Surface Area
59.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.251
Admet Ext Ppb Applicability#Md
13.5518
Fda Maximum Daily Dose (Fdamdd)
0.356
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8909
Admet Ext Ppb Applicability#Mdpvalue
0.000714
Molecular Fractional Polar Surface Area
0.245
Admet Ext Hepatotoxic Applicability#Md
13.4377
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.668