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Herb: 2Ingredient: 1Reference: 2Target: 12Links: 16
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14139
- Core Entity Id
- 18885
- Source Entity Count
- 1
- Preferred Name
- Chalepensin
- Name En
- Pubchem Id
- 128834
- Smiles Canonical
- CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
- Molecular Formula
- C16H14O3
- Molecular Weight
- 254.2850
- Inchikey
- FYCCCUNGXGKNJV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3
- Isomeric Smiles
- CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
- Cas Id
- Ob Score
- Mol Logp
- 4.0028
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5120
- Polar Surface Area
- 39.4400
- Molecular Volume
- 206.1400
- Alogp
- 3.6290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chalepensin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chalepensin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chalepensin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chalepensin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13164-03-9
Role
alias
Source
HERB_v2
Preferred
No
Name
13164-03-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(alpha,alpha-Dimethylallyl)psoralen
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(alpha,alpha-Dimethylallyl)psoralen
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1,1-Dimethylallyl)-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(1,1-Dimethylallyl)-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1,1-dimethylallyl)furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1,1-dimethylallyl)furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-methylbut-3-en-2-yl)-7h-furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-methylbut-3-en-2-yl)-7h-furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3572
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3572
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000156206
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000156206
Role
alias
Source
HERB_v2
Preferred
No
Name
Xyloltenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Xyloltenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
臭草; 佛手柑类植物
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue; Stauranthus perforatus; Boenninghausenia sp.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
13164-03-93-(alpha,alpha-Dimethylallyl)psoralen6-(1,1-Dimethylallyl)-7H-furo(3,2-g)(1)benzopyran-7-one6-(1,1-dimethylallyl)furo[3,2-g]chromen-7-one6-(2-methylbut-3-en-2-yl)-7h-furo[3,2-g]chromen-7-one6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-oneCHEBI:3572SMR000156206Xyloltenin臭草; 佛手柑类植物CHOU CAOCommon Rue; Stauranthus perforatus; Boenninghausenia sp.
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020196
Npass
NPC266743
Tcmid
3457
Pub Chem
128834
Tcmbank
TCMBANKIN000048TCMBANKIN054306
Etcm Ingredient
Chalepensin
Itcmdb Generated
ITX-INGREDIENT-3E6B18A3C7B1ITX-INGREDIENT-AB3957A031FB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82687
Jx
2.14154
Jy
2.22177
Bic
0.78775
Cic
0.42105
Phi
2.47001
Sic
0.90088
Log D
3.629
Sc 0
19
Sc 1
21
Sc 2
32
Alog P
3.629
Chi 0
13.621
Chi 1
9.00916
Chi 2
8.83994
In Ch I
InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3
Mol Wt
254.285
Pmi X
65.7431
Energy
41.36
Sc 3 C
10
Sc 3 P
43
Smiles
CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
Zagreb
106
Chi 3 C
2.07069
Chi 3 P
7.52726
Chi V 0
10.8959
Chi V 1
6.10318
Chi V 2
5.2218
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.49215
Mol Log P
4.002800000000003
Sc 3 Ch
0
Alog P Mr
73.016
Chi 3 Ch
0
Dipole X
-0.09119
Dipole Y
-1.64941
Dipole Z
-0.37361
Iac Mean
1.34567
In Ch Ikey
FYCCCUNGXGKNJV-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
臭草; 佛手柑类植物
Admet Bbb
0.354
Chi V 3 C
1.2257
Chi V 3 P
3.51173
Es Sum D O
12.068
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
3
Hbd Count
0
Iac Total
44.4072
Jurs Rasa
0.79665
Jurs Rncg
0.25334
Jurs Rncs
6.2975
Jurs Rpcg
0.49758
Jurs Rpcs
3.9659
Jurs Rpsa
0.20334
Jurs Sasa
423.841
Jurs Tasa
337.654
Jurs Tpsa
86.187
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
68.0628
Shadow Xz
48.0071
Shadow Yz
27.6641
Shadow Nu
2.34183
Tcm Name2
CHOU CAO
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/1317.mol2
Reference
6, 658, 5253
Chi V 3 Ch
0
Dipole Mag
1.69364
Es Sum Aa N
0
Es Sum Aa O
5.306
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.395
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9323
Kappa 2 Am
3.93303
Kappa 3 Am
1.82776
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
7.213
Es Sum Aa Nh
0
Es Sum Aaa C
1.703
Es Sum Aas C
1.425
Es Sum Aas N
0
Es Sum D Ch2
3.776
Es Sum Dds N
0
Es Sum Ds Ch
3.621
Es Sum Dss C
0.278
Es Sum S Ch3
3.877
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-212.747
Jurs Dpsa 3
42.2689
Jurs Fnsa 1
0.75097
Jurs Fnsa 2
-0.94083
Jurs Fnsa 3
-0.08633
Jurs Fpsa 1
0.24902
Jurs Fpsa 2
0.14742
Jurs Fpsa 3
0.0134
Jurs Pnsa 1
318.294
Jurs Pnsa 2
-398.759
Jurs Pnsa 3
-36.5868
Jurs Ppsa 1
105.547
Jurs Ppsa 3
5.68214
Jurs Wnsa 1
134.906
Jurs Wnsa 2
-169.01
Jurs Wnsa 3
-15.507
Jurs Wpsa 1
44.7351
Jurs Wpsa 3
2.40832
Num Pi Bonds
0
Tcm Name En
Common Rue; Stauranthus perforatus; Boenninghausenia sp.
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
-0.417
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.629
Admet Ext Ppb
-1.1721
Drug Likeness
0.512
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
2
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
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
15
Organic Count
19
Rad Of Gyration
3.34645
Shadow Xyfrac
0.64652
Shadow Xzfrac
0.58619
Shadow Yzfrac
0.61538
Strain Energy
21.6
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
254.094
Molecular Sasa
429.432
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8488
Shadow Ylength
7.60179
Shadow Zlength
5.91363
Admet Bbb Level
1
Isomeric Smiles
CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
Molecular Savol
381.172
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.72164
Admet Solubility
-5.156
Canonical Smiles
CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O
Herb Alias Names
13164-03-93-(alpha,alpha-Dimethylallyl)psoralenXyloltenin6-(2-methylbut-3-en-2-yl)-7h-furo[3,2-g]chromen-7-one6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-oneCHEBI:35726-(1,1-dimethylallyl)furo[3,2-g]chromen-7-oneSMR0001562066-(1,1-Dimethylallyl)-7H-furo(3,2-g)(1)benzopyran-7-one
Minimized Energy
19.76
Molecular Weight
254.090
Molecular Volume
206.14
Molecular Weight
254.28 g/mol
Num Macro Chains
0
Molecular Formula
C16H14O3
Molecular Formula
C16H14O3
Molecular Formula
C16H14O3
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
66.26
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.847
Admet Ext Hepatotoxic
0.811956
Admet Unknown Alog P98
0
Molecular Surface Area
264.73
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
0.154
Admet Ext Ppb Applicability#Md
14.5173
Fda Maximum Daily Dose (Fdamdd)
0.905
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.7149
Admet Ext Ppb Applicability#Mdpvalue
0.000009
Molecular Fractional Polar Surface Area
0.148
Admet Ext Hepatotoxic Applicability#Md
12.8999
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000003
Quantitative Estimate Of Drug Likeness（Qed）
0.512