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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22166
- Core Entity Id
- 27821
- Source Entity Count
- 1
- Preferred Name
- Inophyllolide
- Name En
- Pubchem Id
- 15223670
- Smiles Canonical
- CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C
- Molecular Formula
- C25H24O5
- Molecular Weight
- 404.4620
- Inchikey
- BXENDTPSKAICGV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3
- Isomeric Smiles
- CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0946
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5720
- Polar Surface Area
- 61.8300
- Molecular Volume
- 322.7600
- Alogp
- 4.6630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inophyllolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Inophyllolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inophyllolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Inophyllolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Inophyllolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Inophyllolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
海棠果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI TANG GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kalofilum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
20307-10-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
20307-10-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:140119
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:140119
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL192847
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL192847
Role
alias
Source
HERB_v2
Preferred
No
Name
Inophyllolide chromanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Inophyllolide chromanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12100024
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12100024
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000926
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000926
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海棠果HAI TANG GUOKalofilum18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one20307-10-2CHEBI:140119CHEMBL192847Inophyllolide chromanolLMPK12100024MEGxp0_000926
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030181
Npass
NPC35501
Tcmid
11074
Sym Map
SMIT15948
Tcm Id
247683578
Pub Chem
15223670
Tcmbank
TCMBANKIN052218TCMBANKIN060322
Etcm Ingredient
Inophyllolide
Itcmdb Generated
ITX-INGREDIENT-1BFA073E0E21ITX-INGREDIENT-3ABF7064148B
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.12323
Jx
1.82537
Jy
1.89731
Bic
0.75524
Cic
0.78365
Phi
4.18918
Sic
0.84029
Log D
4.663
Sc 0
30
Sc 1
34
Sc 2
53
Type
Other ingredients
Alog P
4.663
Chi 0
21.2064
Chi 1
14.2657
Chi 2
14.2869
In Ch I
InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3
Mol Wt
404.4620000000002
Pmi X
335.662
Energy
66.1
Sc 3 C
16
Sc 3 P
75
Smiles
CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)Cc1([H])c([H])c([H])c([H])c(C2=C([H])C(=O)Oc(c(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])O3)c3c(C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])O4)c45)c25)c1[H]
Zagreb
174
Chi 3 C
3.18568
Chi 3 P
12.0969
Chi V 0
17.3147
Chi V 1
10.09
Chi V 2
8.51092
Kappa 1
21.8253
Kappa 2
8.09398
Kappa 3
3.7632
Mol Log P
5.094600000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
114.391
Chi 3 Ch
0
Dipole X
3.77147
Dipole Y
-4.64526
Dipole Z
0.46448
Iac Mean
1.35787
In Ch Ikey
BXENDTPSKAICGV-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
海棠果
Admet Bbb
0.316
Chi V 3 C
1.64405
Chi V 3 P
5.90079
Es Sum D O
25.843
Es Sum T N
0
E Adj Equ
511.072
E Adj Mag
713.16
Hba Count
5
Hbd Count
0
Iac Total
70.6093
Jurs Rasa
0.82011
Jurs Rncg
0.16453
Jurs Rncs
0.88148
Jurs Rpcg
0.25169
Jurs Rpcs
2.24923
Jurs Rpsa
0.17988
Jurs Sasa
561.914
Jurs Tasa
460.832
Jurs Tpsa
101.082
Num Atoms
30
Num Bonds
34
Num Rings
5
Shadow Xy
102.653
Shadow Xz
57.4115
Shadow Yz
46.1298
Shadow Nu
2.43767
Tcm Name2
HAI TANG GUO
V Adj Equ
347.69
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/4280.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
6.00151
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
0
Es Sum Ss O
18.168
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.1242
Kappa 2 Am
6.57154
Kappa 3 Am
2.93167
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
9.573
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.698
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.338
Es Sum Dss C
0.058
Es Sum S Ch3
7.608
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-376.422
Jurs Dpsa 3
50.9307
Jurs Fnsa 1
0.83494
Jurs Fnsa 2
-1.72943
Jurs Fnsa 3
-0.07708
Jurs Fpsa 1
0.16505
Jurs Fpsa 2
0.19089
Jurs Fpsa 3
0.01356
Jurs Pnsa 1
469.168
Jurs Pnsa 2
-971.786
Jurs Pnsa 3
-43.3074
Jurs Ppsa 1
92.7461
Jurs Ppsa 3
7.62335
Jurs Wnsa 1
263.632
Jurs Wnsa 2
-546.06
Jurs Wnsa 3
-24.335
Jurs Wpsa 1
52.1153
Jurs Wpsa 3
4.28366
Num Pi Bonds
0
Tcm Name En
Kalofilum
Admet Psa 2 D
61.391
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
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.646
Es Sum Sss Nh
0
Es Sum Ssss C
-0.56
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
4.663
Admet Ext Ppb
5.25828
Drug Likeness
0.572
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
27
Organic Count
30
Rad Of Gyration
3.11319
Shadow Xyfrac
0.59149
Shadow Xzfrac
0.62322
Shadow Yzfrac
0.64794
Strain Energy
43.95
Es Count Ss Ch2
0
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
402.147
Molecular Sasa
589.451
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9853
Shadow Ylength
11.5813
Shadow Zlength
6.14735
Admet Bbb Level
1
Isomeric Smiles
CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C
Molecular Savol
521.64
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.8684
Admet Solubility
-6.79
Canonical Smiles
CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C
Herb Alias Names
Inophyllolide chromanol18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo(12.4.0.02,7.08,13)octadeca-1(14),2(7),5,8(13),11-pentaen-4-oneCHEMBL192847MEGxp0_000926CHEBI:140119LMPK1210002420307-10-2
Minimized Energy
22.15
Molecular Weight
402.150
Molecular Volume
322.76
Molecular Weight
402.439
Molecule Formula
C25H22O5
Num Macro Chains
0
Molecular Formula
C25H22O5
Molecular Formula
C25H22O5
Molecular Formula
C25H24O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-6.132
Admet Ext Hepatotoxic
-3.09874
Admet Unknown Alog P98
0
Molecular Surface Area
391.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
61.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.15
Admet Ext Ppb Applicability#Md
14.2831
Fda Maximum Daily Dose (Fdamdd)
0.538
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6622
Admet Ext Ppb Applicability#Mdpvalue
0.000028
Molecular Fractional Polar Surface Area
0.157
Admet Ext Hepatotoxic Applicability#Md
12.4822
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000061
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00002
Quantitative Estimate Of Drug Likeness（Qed）
0.521