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Herb: 9Ingredient: 1Target: 13Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22620
- Core Entity Id
- 28328
- Source Entity Count
- 1
- Preferred Name
- Curzerene
- Name En
- Pubchem Id
- 12305300
- Smiles Canonical
- C=C[C@@]1(C)Cc2occ(C)c2C[C@@H]1C(=C)C
- Molecular Formula
- C15H20O
- Molecular Weight
- 216.3240
- Inchikey
- HICAMHOOTMOHPA-HIFRSBDPSA-N
- Inchi
- InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3
- Isomeric Smiles
- CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C
- Cas Id
- 17910-09-7
- Ob Score
- 33.1108
- Mol Logp
- 4.0712
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6790
- Polar Surface Area
- 13.1400
- Molecular Volume
- 199.6200
- Alogp
- 4.0900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Curzerene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Curzerene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Curzerene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Curzerene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Curzerene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isofuranogermacrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isofuranogermacrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isofuranogermacrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
curzerene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isofuranogermacrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
平莪术;睡菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
莪朮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PING E SHU;SHUI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
温郁金Curcuma wenyujin
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curcuma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Zedoary Turmeric;Bogbean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran
Role
alias
Source
SymMap_v2
Preferred
No
Name
(6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
17910-09-7
Role
alias
Source
TCMBank
Preferred
No
Name
17910-09-7
Role
alias
Source
HERB_v2
Preferred
No
Name
17910-09-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
17910-09-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-dimethyl-5-(prop-1-en-2-yl)-6-vinyl-4,5,6,7-tetrahydrobenzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-dimethyl-5-(prop-1-en-2-yl)-6-vinyl-4,5,6,7-tetrahydrobenzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,6,7-Tetrahydro-5-isopropenyl-3,6beta-dimethyl-6alpha-vinylbenzofuran
Role
alias
Source
SymMap_v2
Preferred
No
Name
4,5,6,7-Tetrahydro-5-isopropenyl-3,6beta-dimethyl-6alpha-vinylbenzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
5-Isopropenyl-3,6-dimethyl-6-vinyl-4,5,6,7-tetrahydro-1-benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Isopropenyl-3,6-dimethyl-6-vinyl-4,5,6,7-tetrahydro-1-benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34183
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34183
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSU11
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSU11
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030573580
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030573580
Role
alias
Source
HERB_v2
Preferred
No
Name
BG01211968
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG01211968
Role
alias
Source
TCMBank
Preferred
No
Name
Benzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-isopropenyl-, trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-isopropenyl-, trans-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curzerene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Curzerene
Role
alias
Source
HERB_v2
Preferred
No
Name
Curzerene
Role
alias
Source
SymMap_v2
Preferred
No
Name
Curzerene
Role
alias
Source
TCMBank
Preferred
No
Name
DA-62545
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-62545
Role
alias
Source
HERB_v2
Preferred
No
Name
HICAMHOOTMOHPA-HIFRSBDPSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
HICAMHOOTMOHPA-HIFRSBDPSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1963
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1963
Role
alias
Source
HERB_v2
Preferred
No
Name
Isogermafuren
Role
alias
Source
HERB_v2
Preferred
No
Name
Isogermafuren
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isogermafurene
Role
alias
Source
HERB_v2
Preferred
No
Name
Isogermafurene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neocurzerene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neocurzerene
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17627666
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17627666
Role
alias
Source
HERB_v2
Preferred
No
Name
Y0061
Role
alias
Source
TCMBank
Preferred
No
Name
Y0061
Role
alias
Source
SymMap_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.破血消症药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-breaking mass-eliminating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isofuranogermacrene平莪术;睡菜莪朮PING E SHU;SHUI CAI温郁金Curcuma wenyujinCurcumaZedoary Turmeric;Bogbean(5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran(6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran17910-09-73,6-dimethyl-5-(prop-1-en-2-yl)-6-vinyl-4,5,6,7-tetrahydrobenzofuran4,5,6,7-Tetrahydro-5-isopropenyl-3,6beta-dimethyl-6alpha-vinylbenzofuran5-Isopropenyl-3,6-dimethyl-6-vinyl-4,5,6,7-tetrahydro-1-benzofuran6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuranAC-34183AC1NSU11AKOS030573580BG01211968Benzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-isopropenyl-, trans-DA-62545HICAMHOOTMOHPA-HIFRSBDPSA-NHY-N1963IsogermafurenIsogermafureneNeocurzereneSCHEMBL17627666Y00618.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal4.破血消症药(6-6)blood-breaking mass-eliminating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
17910-09-7
Herb
HBIN022017HBIN030753
Npass
NPC223062NPC71655
Tcmid
4414
Tcmsp
MOL000982MOL001112MOL004258
Sym Map
SMIT00092SMIT03468
Tcm Id
34305350
Pub Chem
12305300123053015316217572766
Tcmbank
TCMBANKIN043783TCMBANKIN052633
Etcm Ingredient
Curzereneisofuranogermacrene
Itcmdb Generated
ITX-INGREDIENT-2DE763D79072ITX-INGREDIENT-DCE232010ECFITX-INGREDIENT-E9019104D1D3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57781
Jx
2.42883
Jy
2.47346
Bic
0.80831
Cic
0.42218
Phi
2.56985
Sic
0.89445
Log D
4.09
Sc 0
16
Sc 1
17
Sc 2
26
Type
Other ingredients
Alog P
4.09
Chi 0
11.9223
Chi 1
7.47618
Chi 2
7.27648
In Ch I
InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3/t13-,15+/m1/s1
Mol Wt
216.324
Pmi X
82.745782.7639
Cas Id
17910-09-7
Energy
33.533.59
Sc 3 C
9
Sc 3 P
35
Smiles
C([H])([H])=C([H])[C@@]1(C([H])([H])[H])C([H])([H])c(oc([H])c2C([H])([H])[H])c2C([H])([H])[C@]1([H])C(C([H])([H])[H])=C([H])[H]C([H])([H])=C([H])[C@]1(C([H])([H])[H])C([H])([H])c(oc([H])c2C([H])([H])[H])c2C([H])([H])[C@@]1([H])C(C([H])([H])[H])=C([H])[H]
Zagreb
86
37 Flag
37
Chi 3 C
1.79222
Chi 3 P
6.09138
Chi V 0
10.4687
Chi V 1
5.82523
Chi V 2
5.31022
C Count
15
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.07999
Mol Log P
4.071220000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
68.065
Chi 3 Ch
0
Dipole X
0.729160.72949
Dipole Y
-2.07874-2.07884
Dipole Z
-0.029210.0303
Iac Mean
1.14098
In Ch Ikey
HICAMHOOTMOHPA-HIFRSBDPSA-NHICAMHOOTMOHPA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.1108248533.11082533.11142.18742.18713182
Suppress
0
Tcm Name
平莪术;睡菜莪朮
Admet Bbb
0.911
Chi V 3 C
1.30384
Chi V 3 P
3.99748
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
1
Hbd Count
0
Iac Total
41.0754
Jurs Rasa
0.935050.93607
Jurs Rncg
0.36289
Jurs Rncs
9.176389.33191
Jurs Rpcg
0.54349
Jurs Rpcs
2.625372.75664
Jurs Rpsa
0.063920.06494
Jurs Sasa
395.546395.975
Jurs Tasa
370.26
Jurs Tpsa
25.286525.7151
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
61.642761.6642
Shadow Xz
38.283238.3215
Shadow Yz
32.958632.9664
Shadow Nu
1.747661.74786
Tcm Name2
PING E SHU;SHUI CAI温郁金Curcuma wenyujin
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/1784.mol2/TCM_database/8.活血化瘀药(33-33)/4.破血消症药(6-6)/莪朮/温郁金Curcuma wenyujin/Structure/curzerene.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.20312.20332
Es Sum Aa N
0
Es Sum Aa O
5.634
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2515
Kappa 2 Am
3.65442
Kappa 3 Am
1.67997
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
1.87
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.789
Es Sum Aas N
0
Es Sum D Ch2
8.116
Es Sum Dds N
0
Es Sum Ds Ch
2.062
Es Sum Dss C
1.244
Es Sum S Ch3
6.487
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-269.953-273.762
Jurs Dpsa 3
29.887730.1572
Jurs Fnsa 1
0.841240.84568
Jurs Fnsa 2
-0.74606-0.75
Jurs Fnsa 3
-0.06972-0.07051
Jurs Fpsa 1
0.154310.15875
Jurs Fpsa 2
0.017870.01838
Jurs Fpsa 3
0.005650.00585
Jurs Pnsa 1
332.749334.869
Jurs Pnsa 2
-295.1-296.98
Jurs Pnsa 3
-27.5738-27.9184
Jurs Ppsa 1
61.106162.7968
Jurs Ppsa 3
2.238882.31394
Jurs Wnsa 1
131.618132.6
Jurs Wnsa 2
-116.726-117.597
Jurs Wnsa 3
-10.9067-11.055
Jurs Wpsa 1
24.196524.839
Jurs Wpsa 3
0.886540.91527
Num Pi Bonds
0
Tcm Name En
CurcumaZedoary Turmeric;Bogbean
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
4.破血消症药(6-6)
Admet Psa 2 D
12.554
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.978
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.48
Es Sum Sss Nh
0
Es Sum Ssss C
0.086
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
4.09
Admet Ext Ppb
0.835697
Drug Likeness
0.679
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
2
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
3
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
1
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.208932.20899
Shadow Xyfrac
0.65514
Shadow Xzfrac
0.5890.5896
Shadow Yzfrac
0.61218
Strain Energy
6.446.79
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
216.151
Molecular Sasa
414.911
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.657910.6585
Shadow Ylength
8.828248.83077
Shadow Zlength
6.098026.09833
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-breaking mass-eliminating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)CCC1=COC2=C1C[C@@H]([C@@](C2)(C)C=C)C(=C)C
Molecular Savol
359.682
Molecule Weight
214.38228.41
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.7242
Admet Solubility
-5.028
Canonical Smiles
CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C
Herb Alias Names
17910-09-7(5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuranBenzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-isopropenyl-, trans-SCHEMBL17627666HICAMHOOTMOHPA-HIFRSBDPSA-NHY-N1963AKOS030573580AC-34183DA-62545
Minimized Energy
26.827.06
Molecular Weight
214.170216.150
Molecular Volume
199.62200.31
Molecular Weight
216.319
Molecule Formula
C15H20O
Num Macro Chains
0
Molecular Formula
C15H20OC16H22
Molecular Formula
C15H20O
Molecular Formula
C15H20O
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
33.3901
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.983
Admet Ext Hepatotoxic
-3.50637
Admet Unknown Alog P98
0
Molecular Surface Area
261.47
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
1
Molecular Polar Surface Area
13.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.08
Admet Ext Ppb Applicability#Md
13.3369
Fda Maximum Daily Dose (Fdamdd)
0.2400.890
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.2723
Admet Ext Ppb Applicability#Mdpvalue
0.001661
Molecular Fractional Polar Surface Area
0.05
Admet Ext Hepatotoxic Applicability#Md
14.9559
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.5790.679