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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14140
- Core Entity Id
- 18886
- Source Entity Count
- 1
- Preferred Name
- Chalepin
- Name En
- Pubchem Id
- 119066
- Smiles Canonical
- CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O
- Molecular Formula
- C19H22O4
- Molecular Weight
- 314.3810
- Inchikey
- JCDLLLXYAICSQV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3
- Isomeric Smiles
- CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3310
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6970
- Polar Surface Area
- 55.7600
- Molecular Volume
- 263.7600
- Alogp
- 3.4550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chalepin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chalepin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heliettin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Heliettin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heliettin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heliettin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
繸状芸香; 佛手柑类植物; 穗状云想; 臭草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SUI ZHUANG YUN XIANG; Stauranthus perforatus; SUI ZHUANG YUN XIANG; CHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Syrian Rue*; Common Rue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13164-04-0
Role
alias
Source
HERB_v2
Preferred
No
Name
13164-04-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-Hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-Hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1,1-dimethylallyl)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1,1-dimethylallyl)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 5726
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 5726
Role
alias
Source
HERB_v2
Preferred
No
Name
Chalepin
Role
alias
Source
HERB_v2
Preferred
No
Name
Chalepin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heliettin
Role
alias
Source
HERB_v2
Preferred
No
Name
Heliettin
Role
alias
Source
itcmdb_public
Preferred
No
Name
chalepin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Heliettin繸状芸香; 佛手柑类植物; 穗状云想; 臭草SUI ZHUANG YUN XIANG; Stauranthus perforatus; SUI ZHUANG YUN XIANG; CHOU CAOSyrian Rue*; Common Rue13164-04-02-(2-Hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one6-(1,1-dimethylallyl)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-Furo[3,2-g][1]benzopyran-7-one, 6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-CCRIS 5726
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020197HBIN028951
Npass
NPC276207NPC322498
Tcmid
9303
Tcm Id
1191211913172582106621067
Pub Chem
119066
Tcmbank
TCMBANKIN056060TCMBANKIN059094
Etcm Ingredient
Heliettin
Itcmdb Generated
ITX-INGREDIENT-82EAFFB9C36CITX-INGREDIENT-B7966A451520
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.63814
Jx
1.95756
Jy
2.03294
Bic
0.73435
Cic
0.88541
Phi
3.59466
Sic
0.80426
Log D
3.455
Sc 0
23
Sc 1
25
Sc 2
40
Alog P
3.455
Chi 0
16.9912
Chi 1
10.6143
Chi 2
11.4434
In Ch I
InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3
Mol Wt
314.381
Pmi X
85.4749
Energy
39.23
Sc 3 C
15
Sc 3 P
51
Smiles
CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)Oc12c(c([H])c(O[C@@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])C3([H])[H])c3c1[H])OC(=O)C(C(C([H])([H])[H])(C([H])([H])[H])C([H])=C([H])[H])=C2[H]
Zagreb
130
Chi 3 C
3.58105
Chi 3 P
8.77671
Chi V 0
13.9729
Chi V 1
7.75525
Chi V 2
7.33538
Kappa 1
17.8112
Kappa 2
6.06374
Kappa 3
3.38331
Mol Log P
3.331000000000002
Sc 3 Ch
0
Alog P Mr
88.966
Chi 3 Ch
0
Dipole X
-0.19222
Dipole Y
2.06257
Dipole Z
-1.32413
Iac Mean
1.34033
In Ch Ikey
JCDLLLXYAICSQV-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
繸状芸香; 佛手柑类植物; 穗状云想; 臭草
Admet Bbb
0.028
Chi V 3 C
2.09824
Chi V 3 P
4.5823
Es Sum D O
12.267
Es Sum T N
0
E Adj Equ
344.955
E Adj Mag
505.754
Hba Count
3
Hbd Count
0
Iac Total
60.3153
Jurs Rasa
0.78414
Jurs Rncg
0.22551
Jurs Rncs
8.36044
Jurs Rpcg
0.41283
Jurs Rpcs
3.09102
Jurs Rpsa
0.21585
Jurs Sasa
508.223
Jurs Tasa
398.518
Jurs Tpsa
109.705
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
81.7673
Shadow Xz
59.4279
Shadow Yz
29.7646
Shadow Nu
2.64398
Tcm Name2
SUI ZHUANG YUN XIANG; Stauranthus perforatus; SUI ZHUANG YUN XIANG; CHOU CAO
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/3748.mol2
Reference
6, 658, 5253
Chi V 3 Ch
0
Dipole Mag
2.45854
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
10.144
Es Sum Ss O
11.291
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1199
Kappa 2 Am
5.12889
Kappa 3 Am
2.78059
Num Hdonors
1
Num Chains
7
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
3.712
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.033
Es Sum Aas N
0
Es Sum D Ch2
3.796
Es Sum Dds N
0
Es Sum Ds Ch
3.603
Es Sum Dss C
0.219
Es Sum S Ch3
7.319
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-323.697
Jurs Dpsa 3
54.44
Jurs Fnsa 1
0.81845
Jurs Fnsa 2
-1.40712
Jurs Fnsa 3
-0.09823
Jurs Fpsa 1
0.18154
Jurs Fpsa 2
0.12953
Jurs Fpsa 3
0.00889
Jurs Pnsa 1
415.96
Jurs Pnsa 2
-715.13
Jurs Pnsa 3
-49.9198
Jurs Ppsa 1
92.263
Jurs Ppsa 3
4.5202
Jurs Wnsa 1
211.4
Jurs Wnsa 2
-363.445
Jurs Wnsa 3
-25.3704
Jurs Wpsa 1
46.8902
Jurs Wpsa 3
2.29727
Num Pi Bonds
0
Tcm Name En
Syrian Rue*; Common Rue
Admet Psa 2 D
55.976
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.633
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.301
Es Sum Sss Nh
0
Es Sum Ssss C
-1.387
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.456
Admet Ext Ppb
0.454634
Drug Likeness
0.697
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
4
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
23
Rad Of Gyration
3.28327
Shadow Xyfrac
0.6872
Shadow Xzfrac
0.63417
Shadow Yzfrac
0.6614
Strain Energy
23.76
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
314.152
Molecular Sasa
494.953
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7405
Shadow Ylength
7.55914
Shadow Zlength
5.95333
Admet Bbb Level
1
Isomeric Smiles
CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O
Molecular Savol
432.599
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.873107
Admet Solubility
-4.55
Canonical Smiles
CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O
Herb Alias Names
HeliettinCCRIS 572613164-04-02-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-Furo[3,2-g][1]benzopyran-7-one, 6-(1,1-dimethyl-2-propenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-6-(1,1-dimethylallyl)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one2-(2-Hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one7H-Furo[3,2-g][1]benzopyran-7-one, 6-(1,1-dimethyl-2-propen-1-yl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-
Minimized Energy
15.47
Molecular Weight
314.150
Molecular Volume
263.76
Molecular Weight
314.376314.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H22O4
Molecular Formula
C19H22O4
Molecular Formula
C19H22O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.678
Admet Ext Hepatotoxic
-1.17462
Admet Unknown Alog P98
0
Molecular Surface Area
339.35
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.183
Admet Ext Ppb Applicability#Md
14.4236
Fda Maximum Daily Dose (Fdamdd)
0.880
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.5187
Admet Ext Ppb Applicability#Mdpvalue
0.000014
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
13.6633
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.697