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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17621
- Core Entity Id
- 22756
- Source Entity Count
- 1
- Preferred Name
- Drummondin a
- Name En
- Pubchem Id
- 5316970
- Smiles Canonical
- CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)CC)O)O
- Molecular Formula
- C26H30O8
- Molecular Weight
- 470.5180
- Inchikey
- LHWKHBMFNXXUHX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H30O8/c1-7-15(27)17-20(30)13(19(29)12-9-10-25(3,4)34-22(12)17)11-14-21(31)18(16(28)8-2)24(33)26(5,6)23(14)32/h9-10,29-32H,7-8,11H2,1-6H3
- Isomeric Smiles
- CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)CC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.6294
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3480
- Polar Surface Area
- 124.2900
- Molecular Volume
- 378.6700
- Alogp
- 4.2320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Drummondin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Drummondin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Drummondin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
drummondin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
119171-76-5
Role
alias
Source
HERB_v2
Preferred
No
Name
119171-76-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-((5,7-dihydroxy-2,2-dimethyl-8-propanoyl-chromen-6-yl)methyl)-3,5-dihydroxy-6,6-dimethyl-2-propanoyl-cyclohexa-2,4-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(5,7-dihydroxy-2,2-dimethyl-8-propanoyl-chromen-6-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoyl-cyclohexa-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSUZ4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSUZ4
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09004
Role
alias
Source
HERB_v2
Preferred
No
Name
C09004
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL484239
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL484239
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90366566
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90366566
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60415717
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60415717
Role
alias
Source
itcmdb_public
Preferred
No
Name
德拉蒙德金丝桃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DE LA MENG DE JIN SI TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Drummond St.John’swort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
119171-76-54-((5,7-dihydroxy-2,2-dimethyl-8-propanoyl-chromen-6-yl)methyl)-3,5-dihydroxy-6,6-dimethyl-2-propanoyl-cyclohexa-2,4-dien-1-one4-[(5,7-dihydroxy-2,2-dimethyl-8-propanoyl-chromen-6-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoyl-cyclohexa-2,4-dien-1-oneAC1NSUZ4C09004CHEMBL484239DTXCID90366566DTXSID60415717德拉蒙德金丝桃DE LA MENG DE JIN SI TAODrummond St.John’swort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024503
Npass
NPC165915
Tcmid
6605
Pub Chem
5316970
Tcmbank
TCMBANKIN025083TCMBANKIN053261
Etcm Ingredient
Drummondin A
Itcmdb Generated
ITX-INGREDIENT-D1D4A5B33F6BITX-INGREDIENT-384E92E8C339
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68818
Jx
2.13983
Jy
2.21741
Bic
0.67969
Cic
1.3562
Phi
6.67573
Sic
0.73114
Log D
3.576
Sc 0
33
Sc 1
35
Sc 2
55
Alog P
4.232
Chi 0
24.8779
Chi 1
15.2621
Chi 2
15.2593
In Ch I
InChI=1S/C26H30O8/c1-7-15(27)17-20(30)13(19(29)12-9-10-25(3,4)34-22(12)17)11-14-21(31)18(16(28)8-2)24(33)26(5,6)23(14)32/h9-10,29-32H,7-8,11H2,1-6H3
Mol Wt
470.5180000000002
Pmi X
377.085
Energy
47.82
Sc 3 C
20
Sc 3 P
75
Smiles
CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)CC)O)O
Zagreb
180
Chi 3 C
4.12953
Chi 3 P
13.1424
Chi V 0
19.9967
Chi V 1
11.1571
Chi V 2
9.64374
Kappa 1
27.5853
Kappa 2
10.166
Kappa 3
5.11999
Mol Log P
4.629400000000004
Sc 3 Ch
0
Alog P Mr
128.039
Chi 3 Ch
0
Dipole X
-3.58335
Dipole Y
3.03637
Dipole Z
0.74013
Iac Mean
1.37832
In Ch Ikey
LHWKHBMFNXXUHX-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
德拉蒙德金丝桃
Chi V 3 C
2.33392
Chi V 3 P
6.39453
Es Sum D O
25.218
Es Sum T N
0
E Adj Equ
533.841
E Adj Mag
745.95
Hba Count
3
Hbd Count
4
Iac Total
89.591
Jurs Rasa
0.77217
Jurs Rncg
0.1309
Jurs Rncs
4.62851
Jurs Rpcg
0.1584
Jurs Rpcs
1.2243
Jurs Rpsa
0.22782
Jurs Sasa
658.417
Jurs Tasa
508.413
Jurs Tpsa
150.005
Num Atoms
33
Num Bonds
35
Num Rings
3
Shadow Xy
120.195
Shadow Xz
60.1812
Shadow Yz
47.4426
Shadow Nu
2.51714
Tcm Name2
DE LA MENG DE JIN SI TAO
V Adj Equ
374.836
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/2626.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.75475
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
43.682
Es Sum Ss O
5.937
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.2076
Kappa 2 Am
8.73939
Kappa 3 Am
4.27122
Num Hdonors
4
Num Chains
13
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.241
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.398
Es Sum Dss C
-0.351
Es Sum S Ch3
10.136
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-392.255
Jurs Dpsa 3
74.6806
Jurs Fnsa 1
0.79787
Jurs Fnsa 2
-2.22051
Jurs Fnsa 3
-0.10455
Jurs Fpsa 1
0.20212
Jurs Fpsa 2
0.21361
Jurs Fpsa 3
0.00888
Jurs Pnsa 1
525.336
Jurs Pnsa 2
-1462.02
Jurs Pnsa 3
-68.8331
Jurs Ppsa 1
133.081
Jurs Ppsa 3
5.84756
Jurs Wnsa 1
345.891
Jurs Wnsa 2
-962.619
Jurs Wnsa 3
-45.3209
Jurs Wpsa 1
87.6228
Jurs Wpsa 3
3.85013
Num Pi Bonds
0
Tcm Name En
Drummond St.John’swort
Admet Psa 2 D
126.793
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.158
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.941
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
4.233
Admet Ext Ppb
-0.283937
Drug Likeness
0.348
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
6
Es Count S Ch3
6
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
8
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
17
Organic Count
33
Rad Of Gyration
3.68327
Shadow Xyfrac
0.66696
Shadow Xzfrac
0.64264
Shadow Yzfrac
0.66265
Strain Energy
27.02
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
456.215
Molecular Sasa
668.098
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3532
Shadow Ylength
11.7379
Shadow Zlength
6.09943
Admet Bbb Level
4
Isomeric Smiles
CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)CC)O)O
Molecular Savol
581.509
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.92881
Admet Solubility
-4.75
Canonical Smiles
CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)CC)O)O
Herb Alias Names
119171-76-5CHEMBL484239DTXSID60415717C090044-[(5,7-dihydroxy-2,2-dimethyl-8-propanoyl-chromen-6-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoyl-cyclohexa-2,4-dien-1-oneAC1NSUZ44-((5,7-dihydroxy-2,2-dimethyl-8-propanoyl-chromen-6-yl)methyl)-3,5-dihydroxy-6,6-dimethyl-2-propanoyl-cyclohexa-2,4-dien-1-oneDTXCID90366566
Minimized Energy
20.8
Molecular Weight
470.190
Molecular Volume
378.67
Molecular Weight
470.5 g/mol
Num Macro Chains
0
Molecular Formula
C26H30O8
Molecular Formula
C26H30O8
Molecular Formula
C26H30O8
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
33
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
218.367
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-4.429
Admet Ext Hepatotoxic
0.020303
Admet Unknown Alog P98
0
Molecular Surface Area
491.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
124.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.326
Admet Ext Ppb Applicability#Md
14.6237
Fda Maximum Daily Dose (Fdamdd)
0.284
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.2216
Admet Ext Ppb Applicability#Mdpvalue
0.000005
Molecular Fractional Polar Surface Area
0.252
Admet Ext Hepatotoxic Applicability#Md
14.4746
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.477