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Herb: 11Ingredient: 1Target: 9Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5296
- Core Entity Id
- 9074
- Source Entity Count
- 1
- Preferred Name
- Procurcumenol
- Name En
- Pubchem Id
- 189061
- Smiles Canonical
- CC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@@]2(C)O
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- RHBOHEXDGUVIIY-WHOFXGATSA-N
- Inchi
- InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m0/s1
- Isomeric Smiles
- CC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O
- Cas Id
- 21698-40-8
- Ob Score
- 34.4040
- Mol Logp
- 3.0191
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6540
- Polar Surface Area
- 37.2900
- Molecular Volume
- 214.3700
- Alogp
- 3.1430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S,3As,8Ar)-3-Hydroxy-5-Isopropylidene-3,8-Dimethyl-2,3A,4,8A-Tetrahydro-1H-Azulen-6-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Procurcumenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S,3As,8Ar)-3-Hydroxy-5-Isopropylidene-3,8-Dimethyl-2,3A,4,8A-Tetrahydro-1H-Azulen-6-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,3aS,8aR)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1H-azulen-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,3as,8ar)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1h-azulen-6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,3as,8ar)-3-hydroxy-5-isopropylidene-3,8-dimethyl-2,3a,4,8a-tetrahydro-1h-azulen-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Procurcumenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Procurcumenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Procurcumenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Procurcumenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
procurcumenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
平莪术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PING E SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zedoary Turmeric
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,3aR,8aS)-1-hydroxy-1,4-dimethyl-7-propan-2-ylidene-3,3a,8,8a-tetrahydro-2H-azulen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3aR,8aS)-1-hydroxy-1,4-dimethyl-7-propan-2-ylidene-3,3a,8,8a-tetrahydro-2H-azulen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aS,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aS,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3aS,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
21698-40-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
21698-40-8
Role
alias
Source
TCMBank
Preferred
No
Name
21698-40-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C46YDH55ZN
Role
alias
Source
itcmdb_public
Preferred
No
Name
C46YDH55ZN
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168250
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:168250
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2332430
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2332430
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80944312
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80944312
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epiprocurcumenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Epiprocurcumenol
Role
alias
Source
TCMBank
Preferred
No
Name
Procurcumenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procurcumenol
Role
alias
Source
HERB_v2
Preferred
No
Name
RHBOHEXDGUVIIY-WHOFXGATSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
RHBOHEXDGUVIIY-WHOFXGATSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3297651
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3297651
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,3As,8Ar)-3-Hydroxy-5-Isopropylidene-3,8-Dimethyl-2,3A,4,8A-Tetrahydro-1H-Azulen-6-One平莪术PING E SHUZedoary Turmeric(1S,3aR,8aS)-1-hydroxy-1,4-dimethyl-7-propan-2-ylidene-3,3a,8,8a-tetrahydro-2H-azulen-6-one(3S,3aS,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one21698-40-8C46YDH55ZNCHEBI:168250CHEMBL2332430DTXSID80944312EpiprocurcumenolRHBOHEXDGUVIIY-WHOFXGATSA-SCHEMBL3297651
Cross References
Trusted external identifiers retained for this final record.
Cas
21698-40-8
Herb
HBIN009606HBIN040754
Npass
NPC300940
Tcmid
17861
Tcmsp
MOL000961
Sym Map
SMIT01580SMIT03448
Tcm Id
1643
Pub Chem
18906197289691
Tcmbank
TCMBANKIN020588TCMBANKIN032407TCMBANKIN057007
Etcm Ingredient
Procurcumenol
Itcmdb Generated
ITX-INGREDIENT-887532A85D2EITX-INGREDIENT-9C13BB1F927F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.28689
Jx
2.42092
Jy
2.46087
Bic
0.74832
Cic
0.80056
Phi
3.02506
Sic
0.80414
Log D
3.143
Sc 0
17
Sc 1
18
Sc 2
28
Type
Other ingredients
Alog P
3.143
Chi 0
12.7925
Chi 1
7.8262
Chi 2
8.13144
In Ch I
InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m0/s1
Mol Wt
234.339
Pmi X
106.99
Cas Id
21698-40-8
Energy
35.43
Sc 3 C
10
Sc 3 P
36
Smiles
C1([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])C(=O)\C(=C(/C([H])([H])[H])\C([H])([H])[H])\C2([H])[H])[C@@]2([H])[C@@]1(O[H])C([H])([H])[H]CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O
Zagreb
92
Chi 3 C
2.24523
Chi 3 P
6.23038
Chi V 0
11.2088
Chi V 1
6.43936
Chi V 2
6.04411
Kappa 1
13.4321
Kappa 2
4.59183
Kappa 3
2.41975
Mol Log P
3.019100000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
70.757
Chi 3 Ch
0
Dipole X
-1.60562
Dipole Y
0.70048
Dipole Z
-0.88815
Iac Mean
1.21589
In Ch Ikey
RHBOHEXDGUVIIY-WHOFXGATSA-N
Is Chiral
0
Ob Score
34.40434.40408434.40408405
Suppress
0
Tcm Name
平莪术
Admet Bbb
0.214
Chi V 3 C
1.3823
Chi V 3 P
4.51464
Es Sum D O
12.092
Es Sum T N
0
E Adj Equ
215.188
E Adj Mag
325.212
Hba Count
1
Hbd Count
0
Iac Total
47.4198
Jurs Rasa
0.83334
Jurs Rncg
0.3549
Jurs Rncs
12.1685
Jurs Rpcg
0.73401
Jurs Rpcs
5.49581
Jurs Rpsa
0.16665
Jurs Sasa
406.336
Jurs Tasa
338.62
Jurs Tpsa
67.7164
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
66.5607
Shadow Xz
37.0533
Shadow Yz
34.328
Shadow Nu
2.06063
Tcm Name2
PING E SHU
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/7029.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.96404
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
10.457
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5639
Kappa 2 Am
4.09316
Kappa 3 Am
2.10672
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.786
Es Sum Dss C
3.281
Es Sum S Ch3
7.925
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-391.361
Jurs Dpsa 3
36.5313
Jurs Fnsa 1
0.98157
Jurs Fnsa 2
-1.0782
Jurs Fnsa 3
-0.08657
Jurs Fpsa 1
0.01842
Jurs Fpsa 2
0.00454
Jurs Fpsa 3
0.00333
Jurs Pnsa 1
398.849
Jurs Pnsa 2
-438.109
Jurs Pnsa 3
-35.1744
Jurs Ppsa 1
7.48731
Jurs Ppsa 3
1.35689
Jurs Wnsa 1
162.067
Jurs Wnsa 2
-178.02
Jurs Wnsa 3
-14.2926
Jurs Wpsa 1
3.04236
Jurs Wpsa 3
0.55135
Num Pi Bonds
0
Tcm Name En
Zedoary Turmeric
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.577
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.583
Es Sum Sss Nh
0
Es Sum Ssss C
-0.62
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.143
Admet Ext Ppb
-1.17329
Drug Likeness
0.654
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
4
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
2
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.16852
Shadow Xyfrac
0.64545
Shadow Xzfrac
0.65185
Shadow Yzfrac
0.68595
Strain Energy
3.81
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
234.162
Molecular Sasa
420.916
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8228
Shadow Ylength
9.52823
Shadow Zlength
5.25217
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O
Molecular Savol
361.453
Molecule Weight
234.37
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.69077
Admet Solubility
-3.872
Canonical Smiles
CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O
Herb Alias Names
Procurcumenol21698-40-8(1S,3aR,8aS)-1-hydroxy-1,4-dimethyl-7-propan-2-ylidene-3,3a,8,8a-tetrahydro-2H-azulen-6-one(3S,3aS,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-oneCHEMBL2332430C46YDH55ZNSCHEMBL3297651RHBOHEXDGUVIIY-WHOFXGATSA-DTXSID80944312CHEBI:168250
Minimized Energy
31.62
Molecular Weight
234.160
Molecular Volume
214.37
Molecular Weight
234.33234.334
Molecule Formula
C15H22O2
Num Macro Chains
0
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.904
Admet Ext Hepatotoxic
-2.13466
Admet Unknown Alog P98
0
Molecular Surface Area
269.61
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.187
Admet Ext Ppb Applicability#Md
8.31891
Fda Maximum Daily Dose (Fdamdd)
0.752
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.06795
Admet Ext Ppb Applicability#Mdpvalue
0.999904
Molecular Fractional Polar Surface Area
0.138
Admet Ext Hepatotoxic Applicability#Md
10.1044
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.366128
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.071468
Quantitative Estimate Of Drug Likeness（Qed）
0.516