Relationship Network
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Herb: 1Ingredient: 1Target: 2Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13476
- Core Entity Id
- 18148
- Source Entity Count
- 1
- Preferred Name
- Calophyllolide
- Name En
- Pubchem Id
- 5281392
- Smiles Canonical
- CC=C(C)C(=O)C1=C(C2=C(C3=C1OC(=O)C=C3C4=CC=CC=C4)OC(C=C2)(C)C)OC
- Molecular Formula
- C26H24O5
- Molecular Weight
- 416.4730
- Inchikey
- PMBLOLOJQZPEND-GIDUJCDVSA-N
- Inchi
- InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+
- Isomeric Smiles
- C/C=C(\C)/C(=O)C1=C(C2=C(C3=C1OC(=O)C=C3C4=CC=CC=C4)OC(C=C2)(C)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.8017
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3050
- Polar Surface Area
- 61.8300
- Molecular Volume
- 342.6500
- Alogp
- 5.4350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calophyllolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calophyllolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calophyllolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
calophyllolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H,8H-Benzo(1,2-b,3,4-b')dipyran-8-one, 5-methoxy-2,2-dimethyl-6-(2-methylcrotonoyl)-10-phenyl-, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H,8H-Benzo(1,2-b,3,4-b')dipyran-8-one, 5-methoxy-2,2-dimethyl-6-(2-methylcrotonoyl)-10-phenyl-, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-19-06-00471 (Beilstein Handbook Reference)
Role
alias
Source
HERB_v2
Preferred
No
Name
5-19-06-00471 (Beilstein Handbook Reference)
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-2,2-dimethyl-6-((2E)-2-methylbut-2-enoyl)-10-phenyl-2H,8H-pyrano(2,3-f)chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxy-2,2-dimethyl-6-((2E)-2-methylbut-2-enoyl)-10-phenyl-2H,8H-pyrano(2,3-f)chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-2,2-dimethyl-6-(2-methyl-1-oxo-2-butenyl)-10-phenyl-2H,8H-benzo(1,2-B':3,4-B')-dipyran-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-2,2-dimethyl-6-(2-methyl-1-oxo-2-butenyl)-10-phenyl-2H,8H-benzo(1,2-B':3,4-B')-dipyran-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-phenylpyrano[2,3-f]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-phenylpyrano[2,3-f]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
548-27-6
Role
alias
Source
HERB_v2
Preferred
No
Name
548-27-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0061648
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0061648
Role
alias
Source
itcmdb_public
Preferred
No
Name
Callophyllolide
Role
alias
Source
TCMBank
Preferred
No
Name
Calophyllolid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calophyllolid
Role
alias
Source
HERB_v2
Preferred
No
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
Aliases
Additional names normalized into the restored final schema.
2H,8H-Benzo(1,2-b,3,4-b')dipyran-8-one, 5-methoxy-2,2-dimethyl-6-(2-methylcrotonoyl)-10-phenyl-, (E)-5-19-06-00471 (Beilstein Handbook Reference)5-Methoxy-2,2-dimethyl-6-((2E)-2-methylbut-2-enoyl)-10-phenyl-2H,8H-pyrano(2,3-f)chromen-8-one5-Methoxy-2,2-dimethyl-6-(2-methyl-1-oxo-2-butenyl)-10-phenyl-2H,8H-benzo(1,2-B':3,4-B')-dipyran-8-one5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-phenylpyrano[2,3-f]chromen-8-one548-27-6BRN 0061648CallophyllolideCalophyllolid海棠果HAI TANG GUOKalofilum
Cross References
Trusted external identifiers retained for this final record.
Hit
C0971
Herb
HBIN019407
Tcmid
2990
Tcm Id
197376013
Pub Chem
5281392
Tcmbank
TCMBANKIN011669TCMBANKIN052217
Etcm Ingredient
Calophyllolide
Itcmdb Generated
ITX-INGREDIENT-E2B14EC76A3FITX-INGREDIENT-7D3BAFB817D7
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.17146
Jx
2.07656
Jy
2.15796
Bic
0.75957
Cic
0.78273
Phi
5.35161
Sic
0.842
Log D
5.435
Sc 0
31
Sc 1
34
Sc 2
51
Alog P
5.435
Chi 0
22.3361
Chi 1
14.7692
Chi 2
14.0086
In Ch I
InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+
Mol Wt
416.4730000000001
Pmi X
349.662
Energy
100.62
Sc 3 C
15
Sc 3 P
71
Smiles
CC=C(C)C(=O)C1=C(C2=C(C3=C1OC(=O)C=C3C4=CC=CC=C4)OC(C=C2)(C)C)OC
Zagreb
170
Chi 3 C
2.99323
Chi 3 P
11.739
Chi V 0
18.2374
Chi V 1
10.1019
Chi V 2
8.03996
Kappa 1
24.1349
Kappa 2
9.70011
Kappa 3
4.66574
Mol Log P
5.801700000000006
Sc 3 Ch
0
Alog P Mr
121.937
Chi 3 Ch
0
Dipole X
1.90842
Dipole Y
-1.92347
Dipole Z
0.08176
Iac Mean
1.34753
In Ch Ikey
PMBLOLOJQZPEND-GIDUJCDVSA-N
Is Chiral
0
Tcm Name
海棠果
Admet Bbb
0.555
Chi V 3 C
1.47774
Chi V 3 P
5.45531
Es Sum D O
25.965
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
5
Hbd Count
0
Iac Total
74.1146
Jurs Rasa
0.85191
Jurs Rncg
0.16145
Jurs Rncs
0.65738
Jurs Rpcg
0.26329
Jurs Rpcs
2.54366
Jurs Rpsa
0.14808
Jurs Sasa
591.97
Jurs Tasa
504.307
Jurs Tpsa
87.6634
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
116.269
Shadow Xz
57.4743
Shadow Yz
39.8971
Shadow Nu
2.85965
Tcm Name2
HAI TANG GUO
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/1098.mol2
Reference
658, 661, 3866
Chi V 3 Ch
0
Dipole Mag
2.71081
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
17.683
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.125
Kappa 2 Am
7.85325
Kappa 3 Am
3.61115
Num Hdonors
0
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
9.515
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.281
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.984
Es Sum Dss C
0.349
Es Sum S Ch3
8.888
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-331.122
Jurs Dpsa 3
49.6402
Jurs Fnsa 1
0.77967
Jurs Fnsa 2
-1.67924
Jurs Fnsa 3
-0.0671
Jurs Fpsa 1
0.22032
Jurs Fpsa 2
0.24359
Jurs Fpsa 3
0.01676
Jurs Pnsa 1
461.546
Jurs Pnsa 2
-994.056
Jurs Pnsa 3
-39.7167
Jurs Ppsa 1
130.424
Jurs Ppsa 3
9.9235
Jurs Wnsa 1
273.221
Jurs Wnsa 2
-588.452
Jurs Wnsa 3
-23.5111
Jurs Wpsa 1
77.2072
Jurs Wpsa 3
5.87441
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
Es Sum Sss Nh
0
Es Sum Ssss C
-0.584
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
5.435
Admet Ext Ppb
7.09739
Drug Likeness
0.305
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
4
Es Count Dss C
4
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
5
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
22
Organic Count
31
Rad Of Gyration
3.27501
Shadow Xyfrac
0.60734
Shadow Xzfrac
0.58571
Shadow Yzfrac
0.59597
Strain Energy
62.8
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
416.162
Molecular Sasa
633.726
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7514
Shadow Ylength
11.4281
Shadow Zlength
5.85783
Admet Bbb Level
1
Isomeric Smiles
C/C=C(\C)/C(=O)C1=C(C2=C(C3=C1OC(=O)C=C3C4=CC=CC=C4)OC(C=C2)(C)C)OC
Molecular Savol
560.068
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.31925
Admet Solubility
-6.981
Canonical Smiles
CC=C(C)C(=O)C1=C(C2=C(C3=C1OC(=O)C=C3C4=CC=CC=C4)OC(C=C2)(C)C)OC
Herb Alias Names
Calophyllolid548-27-6BRN 00616485-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-phenylpyrano[2,3-f]chromen-8-one5-19-06-00471 (Beilstein Handbook Reference)2H,8H-Benzo(1,2-b,3,4-b')dipyran-8-one, 5-methoxy-2,2-dimethyl-6-(2-methylcrotonoyl)-10-phenyl-, (E)-5-Methoxy-2,2-dimethyl-6-(2-methyl-1-oxo-2-butenyl)-10-phenyl-2H,8H-benzo(1,2-B':3,4-B')-dipyran-8-one5-methoxy-2,2-dimethyl-6-((E)-2-methylbut-2-enoyl)-10-phenylpyrano(2,3-f)chromen-8-one5-Methoxy-2,2-dimethyl-6-((2E)-2-methylbut-2-enoyl)-10-phenyl-2H,8H-pyrano(2,3-f)chromen-8-one
Minimized Energy
37.82
Molecular Weight
416.160
Molecular Volume
342.65
Molecular Weight
416.5 g/mol
Num Macro Chains
0
Molecular Formula
C26H24O5
Molecular Formula
C26H24O5
Molecular Formula
C26H24O5
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-6.878
Admet Ext Hepatotoxic
-1.60744
Admet Unknown Alog P98
0
Molecular Surface Area
432.57
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
0.139
Admet Ext Ppb Applicability#Md
13.1503
Fda Maximum Daily Dose (Fdamdd)
0.691
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4724
Admet Ext Ppb Applicability#Mdpvalue
0.003312
Molecular Fractional Polar Surface Area
0.142
Admet Ext Hepatotoxic Applicability#Md
11.6865
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000098
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000559
Quantitative Estimate Of Drug Likeness（Qed）
0.305