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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23927
- Core Entity Id
- 29778
- Source Entity Count
- 1
- Preferred Name
- Kvannin
- Name En
- Pubchem Id
- 74477
- Smiles Canonical
- CC(=C)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3
- Molecular Formula
- C14H10O3
- Molecular Weight
- 226.2310
- Inchikey
- FQCPXIJRWHRHIP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-7H,1H2,2H3
- Isomeric Smiles
- CC(=C)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3
- Cas Id
- 1760-27-6
- Ob Score
- 35.5750
- Mol Logp
- 3.5723
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5960
- Polar Surface Area
- 39.4400
- Molecular Volume
- 169.0900
- Alogp
- 3.4920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kvannin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kvannin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kvannin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kvannin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kvannin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1760-27-6
Role
alias
Source
TCMBank
Preferred
No
Name
1760-27-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1760-27-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-FURO[2,3-H]-1-BENZOPYRAN-2-ONE, 8-(1-METHYLETHENYL)-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Furo[2,3-h]-1-benzopyran-2-one, 8-isopropenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
8-(1-Methylethenyl)-2H-furo(2,3-h)-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-(1-Methylethenyl)-2H-furo(2,3-h)-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(1-Methylethenyl)-2H-furo(2,3-h)-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(PROP-1-EN-2-YL)-2H-FURO[2,3-H]CHROMEN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(PROP-1-EN-2-YL)-2H-FURO[2,3-H]CHROMEN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
8-isopropenyl-2-furo[2,3-h]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
8-isopropenylfuro[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-prop-1-en-2-ylfuro[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-prop-1-en-2-ylfuro[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-prop-1-en-2-ylfuro[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
MXB3B7X85P
Role
alias
Source
HERB_v2
Preferred
No
Name
MXB3B7X85P
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oroselone
Role
alias
Source
HERB_v2
Preferred
No
Name
Oroselone
Role
alias
Source
itcmdb_public
Preferred
No
Name
kvannin
Role
alias
Source
TCMBank
Preferred
No
Name
oroselone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蛇床子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cnidium monnieri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
20.解毒杀虫燥湿止痒药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
parasites destroying
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1760-27-62H-FURO[2,3-H]-1-BENZOPYRAN-2-ONE, 8-(1-METHYLETHENYL)-2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-methylethenyl)-2H-Furo[2,3-h]-1-benzopyran-2-one, 8-isopropenyl-8-(1-Methylethenyl)-2H-furo(2,3-h)-1-benzopyran-2-one8-(PROP-1-EN-2-YL)-2H-FURO[2,3-H]CHROMEN-2-ONE8-isopropenyl-2-furo[2,3-h]chromenone8-isopropenylfuro[2,3-h]chromen-2-one8-prop-1-en-2-ylfuro[2,3-h]chromen-2-oneMXB3B7X85POroselone蛇床子Cnidium monnieri20.解毒杀虫燥湿止痒药(8-8)parasites destroying
Cross References
Trusted external identifiers retained for this final record.
Cas
1760-27-6
Herb
HBIN032446
Npass
NPC313036
Tcmid
12390
Tcmsp
MOL003625
Sym Map
SMIT05666
Pub Chem
74477
Tcmbank
TCMBANKIN047474TCMBANKIN033178
Etcm Ingredient
Kvannin
Itcmdb Generated
ITX-INGREDIENT-130887D14222ITX-INGREDIENT-E61973AEB893
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73452
Jx
2.23235
Jy
2.32755
Bic
0.7854
Cic
0.35294
Phi
2.02967
Sic
0.91365
Log D
3.492
Sc 0
17
Sc 1
19
Sc 2
28
Type
Other ingredients
Alog P
3.492
Chi 0
11.9912
Chi 1
8.14786
Chi 2
7.81894
In Ch I
InChI=1S/C14H10O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-7H,1H2,2H3
Mol Wt
226.231
Pmi X
72.6475
Cas Id
1760-27-6
Energy
38.77
Sc 3 C
7
Sc 3 P
38
Smiles
CC(=C)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3
Zagreb
94
37 Flag
37
Chi 3 C
1.39417
Chi 3 P
6.4972
Chi V 0
9.3186
Chi V 1
5.27289
Chi V 2
4.04113
C Count
14
Kappa 1
12.0554
Kappa 2
4.59183
Kappa 3
2.17174
Mol Log P
3.572300000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
64.31
Chi 3 Ch
0
Dipole X
-2.47544
Dipole Y
2.97622
Dipole Z
3e-05
Iac Mean
1.37425
In Ch Ikey
FQCPXIJRWHRHIP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
35.57535.57541735.57541705
Suppress
0
Tcm Name
蛇床子
Admet Bbb
0.312
Chi V 3 C
0.54927
Chi V 3 P
2.70414
Es Sum D O
11.252
Es Sum T N
0
E Adj Equ
224.729
E Adj Mag
325.212
Hba Count
3
Hbd Count
0
Iac Total
37.1048
Jurs Rasa
0.77134
Jurs Rncg
0.26988
Jurs Rncs
4.27975
Jurs Rpcg
0.46246
Jurs Rpcs
4.3562
Jurs Rpsa
0.22865
Jurs Sasa
388.898
Jurs Tasa
299.976
Jurs Tpsa
88.922
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
65.1717
Shadow Xz
34.3209
Shadow Yz
22.2212
Shadow Nu
3.60049
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2007_3d_all/12395.mol2
Reference
2071
Chi V 3 Ch
0
Dipole Mag
3.87114
Es Sum Aa N
0
Es Sum Aa O
5.615
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.222
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.0516
Kappa 2 Am
3.43273
Kappa 3 Am
1.51885
Num Hdonors
0
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
5.582
Es Sum Aa Nh
0
Es Sum Aaa C
1.502
Es Sum Aas C
2.149
Es Sum Aas N
0
Es Sum D Ch2
3.832
Es Sum Dds N
0
Es Sum Ds Ch
3.154
Es Sum Dss C
0.482
Es Sum S Ch3
1.871
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-242.533
Jurs Dpsa 3
38.8948
Jurs Fnsa 1
0.81182
Jurs Fnsa 2
-0.93076
Jurs Fnsa 3
-0.08651
Jurs Fpsa 1
0.18817
Jurs Fpsa 2
0.11819
Jurs Fpsa 3
0.0135
Jurs Pnsa 1
315.715
Jurs Pnsa 2
-361.969
Jurs Pnsa 3
-33.6412
Jurs Ppsa 1
73.1824
Jurs Ppsa 3
5.25356
Jurs Wnsa 1
122.781
Jurs Wnsa 2
-140.769
Jurs Wnsa 3
-13.083
Jurs Wpsa 1
28.4605
Jurs Wpsa 3
2.04309
Num Pi Bonds
0
Tcm Name En
Cnidium monnieri
Level1 Name
20.解毒杀虫燥湿止痒药(8-8)
Admet Psa 2 D
38.785
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
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
3
Num H Donors
0
Admet Alog P98
3.492
Admet Ext Ppb
1.24092
Drug Likeness
0.596
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.73805
Shadow Xyfrac
0.65342
Shadow Xzfrac
0.82437
Shadow Yzfrac
0.80216
Strain Energy
19.71
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
226.063
Molecular Sasa
396.219
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2433
Shadow Ylength
8.1464
Shadow Zlength
3.40045
Level1 Name En
parasites destroying
Admet Bbb Level
1
Isomeric Smiles
CC(=C)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3
Molecular Savol
354.571
Molecule Weight
226.24
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.56356
Admet Solubility
-4.924
Canonical Smiles
CC(=C)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3
Herb Alias Names
Oroselone1760-27-68-prop-1-en-2-ylfuro[2,3-h]chromen-2-one2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-methylethenyl)-MXB3B7X85P8-(1-Methylethenyl)-2H-furo(2,3-h)-1-benzopyran-2-one8-(PROP-1-EN-2-YL)-2H-FURO[2,3-H]CHROMEN-2-ONE2H-FURO[2,3-H]-1-BENZOPYRAN-2-ONE, 8-(1-METHYLETHENYL)-8-(1-Methylethenyl)-2H-Furo[2,3-h]-1-benzopyran-2-one
Minimized Energy
19.06
Molecular Weight
226.060
Molecular Volume
169.09
Molecular Weight
226.23
Num Macro Chains
0
Molecular Formula
C14H10O3
Molecular Formula
C14H10O3
Molecular Formula
C14H10O3
Num Rotatable Bonds
1
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
66.26
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.999
Admet Ext Hepatotoxic
-0.898595
Admet Unknown Alog P98
0
Molecular Surface Area
221.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
39.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.167
Admet Ext Ppb Applicability#Md
13.1453
Fda Maximum Daily Dose (Fdamdd)
0.781
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3135
Admet Ext Ppb Applicability#Mdpvalue
0.003372
Molecular Fractional Polar Surface Area
0.178
Admet Ext Hepatotoxic Applicability#Md
12.995
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
2e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.596