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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21781
- Core Entity Id
- 27396
- Source Entity Count
- 1
- Preferred Name
- Hydroxyisopiloselloidone
- Name En
- Pubchem Id
- 5318238
- Smiles Canonical
- CC(C)CC(=O)C1=CC(=CC(=C1O)C=CC(C)(C)O)C(=O)C
- Molecular Formula
- C18H24O4
- Molecular Weight
- 304.3860
- Inchikey
- PWVHOWFSWUREIY-VOTSOKGWSA-N
- Inchi
- InChI=1S/C18H24O4/c1-11(2)8-16(20)15-10-14(12(3)19)9-13(17(15)21)6-7-18(4,5)22/h6-7,9-11,21-22H,8H2,1-5H3/b7-6+
- Isomeric Smiles
- CC(C)CC(=O)C1=CC(=CC(=C1O)/C=C/C(C)(C)O)C(=O)C
- Cas Id
- 54963-60-9
- Ob Score
- Mol Logp
- 3.6077
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7870
- Polar Surface Area
- 74.5900
- Molecular Volume
- 268.2200
- Alogp
- 2.8880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydroxyisopiloselloidone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroxyisopiloselloidone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydroxyisopiloselloidone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hydroxyisopiloselloidone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[5-acetyl-2-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-3-methylbutan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[5-acetyl-2-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-3-methylbutan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229141
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229141
Role
alias
Source
itcmdb_public
Preferred
No
Name
毛大丁草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO DA DING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Gerbera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[5-acetyl-2-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-3-methylbutan-1-oneCHEBI:229141毛大丁草MAO DA DING CAOPilose Gerbera
Cross References
Trusted external identifiers retained for this final record.
Cas
54963-60-9
Herb
HBIN029725
Npass
NPC87555
Tcmid
10253
Tcm Id
3647
Pub Chem
5318238
Tcmbank
TCMBANKIN022840TCMBANKIN053049
Etcm Ingredient
Hydroxyisopiloselloidone
Itcmdb Generated
ITX-INGREDIENT-351A64238D51ITX-INGREDIENT-8345E0EE673F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.56808
Jx
3.318
Jy
3.41123
Bic
0.74221
Cic
0.89134
Phi
5.80181
Sic
0.80012
Log D
2.845
Sc 0
22
Sc 1
22
Sc 2
32
Alog P
2.888
Chi 0
17.077
Chi 1
10.0087
Chi 2
10.4647
In Ch I
InChI=1S/C18H24O4/c1-11(2)8-16(20)15-10-14(12(3)19)9-13(17(15)21)6-7-18(4,5)22/h6-7,9-11,21-22H,8H2,1-5H3/b7-6+
Mol Wt
304.386
Pmi X
224.116
Cas Id
54963-60-9
Energy
20.54
Sc 3 C
11
Sc 3 P
34
Smiles
CC(C)CC(=O)C1=CC(=CC(=C1O)C=CC(C)(C)O)C(=O)C
Zagreb
108
Chi 3 C
3.19981
Chi 3 P
6.38135
Chi V 0
13.8048
Chi V 1
7.33734
Chi V 2
6.52597
Kappa 1
20.0454
Kappa 2
8.20312
Kappa 3
6.57439
Mol Log P
3.607700000000003
Sc 3 Ch
0
Alog P Mr
88.524
Chi 3 Ch
0
Dipole X
5.26323
Dipole Y
1.05266
Dipole Z
0.84208
Iac Mean
1.32578
In Ch Ikey
PWVHOWFSWUREIY-VOTSOKGWSA-N
Is Chiral
0
Tcm Name
毛大丁草
Admet Bbb
-0.468
Chi V 3 C
1.64769
Chi V 3 P
3.11073
Es Sum D O
23.899
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
2
Hbd Count
1
Iac Total
60.9861
Jurs Rasa
0.72769
Jurs Rncg
0.22063
Jurs Rncs
9.17233
Jurs Rpcg
0.28603
Jurs Rpcs
1.79619
Jurs Rpsa
0.2723
Jurs Sasa
536.695
Jurs Tasa
390.548
Jurs Tpsa
146.147
Num Atoms
22
Num Bonds
22
Num Rings
1
Shadow Xy
88.3815
Shadow Xz
51.7296
Shadow Yz
39.2694
Shadow Nu
2.71378
Tcm Name2
MAO DA DING CAO
V Adj Equ
212.717
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/4077.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.43312
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
20.053
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.2694
Kappa 2 Am
6.98652
Kappa 3 Am
5.50653
Num Hdonors
2
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.954
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.704
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.024
Es Sum Dss C
-0.385
Es Sum S Ch3
8.435
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-435.737
Jurs Dpsa 3
65.7285
Jurs Fnsa 1
0.90594
Jurs Fnsa 2
-1.5864
Jurs Fnsa 3
-0.11585
Jurs Fpsa 1
0.09405
Jurs Fpsa 2
0.05435
Jurs Fpsa 3
0.00662
Jurs Pnsa 1
486.216
Jurs Pnsa 2
-851.413
Jurs Pnsa 3
-62.1736
Jurs Ppsa 1
50.479
Jurs Ppsa 3
3.5549
Jurs Wnsa 1
260.95
Jurs Wnsa 2
-456.949
Jurs Wnsa 3
-33.3683
Jurs Wpsa 1
27.0918
Jurs Wpsa 3
1.9079
Num Pi Bonds
0
Tcm Name En
Pilose Gerbera
Admet Psa 2 D
76.232
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.295
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.155
Es Sum Sss Nh
0
Es Sum Ssss C
-1.055
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.888
Admet Ext Ppb
0.821465
Drug Likeness
0.787
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
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
5
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
24
Num Ring Bonds
6
Organic Count
22
Rad Of Gyration
2.72574
Shadow Xyfrac
0.53366
Shadow Xzfrac
0.6472
Shadow Yzfrac
0.64348
Strain Energy
19.27
Es Count Ss Ch2
1
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
304.167
Molecular Sasa
517.116
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7278
Shadow Ylength
11.2449
Shadow Zlength
5.42703
Admet Bbb Level
2
Isomeric Smiles
CC(C)CC(=O)C1=CC(=CC(=C1O)/C=C/C(C)(C)O)C(=O)C
Molecular Savol
450.8
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.74917
Admet Solubility
-2.89
Canonical Smiles
CC(C)CC(=O)C1=CC(=CC(=C1O)C=CC(C)(C)O)C(=O)C
Herb Alias Names
CHEBI:2291411-[5-acetyl-2-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-3-methylbutan-1-one
Minimized Energy
1.27
Molecular Weight
304.170
Molecular Volume
268.22
Molecular Weight
304.38
Num Macro Chains
0
Molecular Formula
C18H24O4
Molecular Formula
C18H24O4
Molecular Formula
C18H24O4
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.371
Admet Ext Hepatotoxic
-2.75968
Admet Unknown Alog P98
0
Molecular Surface Area
355.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.273
Admet Ext Ppb Applicability#Md
12.0966
Fda Maximum Daily Dose (Fdamdd)
0.197
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.1196
Admet Ext Ppb Applicability#Mdpvalue
0.075937
Molecular Fractional Polar Surface Area
0.209
Admet Ext Hepatotoxic Applicability#Md
11.3716
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001779
Quantitative Estimate Of Drug Likeness（Qed）
0.787