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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36117
- Core Entity Id
- 43334
- Source Entity Count
- 1
- Preferred Name
- 532-16-1
- Name En
- Pubchem Id
- 1781413
- Smiles Canonical
- CC(=CCCC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C)C
- Molecular Formula
- C24H30O3
- Molecular Weight
- 366.5010
- Inchikey
- GNMUGVNEWCZUAA-WOWYBKFKSA-N
- Inchi
- InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+
- Isomeric Smiles
- CC(=CCC/C(=C/CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)/C)C
- Cas Id
- 532-16-1
- Ob Score
- 46.5747
- Mol Logp
- 6.5910
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3710
- Polar Surface Area
- 35.5300
- Molecular Volume
- 320.7000
- Alogp
- 7.0020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
532-16-1
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
532-16-1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
532-16-1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
532-16-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Angelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Umbelliprenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Umbelliprenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Umbelliprenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Umbelliprenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Umbelliprenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
angelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
莳萝子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI LUO ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DiII Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E,E)-7-((3,7,11-Trimethyl-2,6,10-dodecatrienyl)oxy)-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
23838-17-7
Role
alias
Source
HERB_v2
Preferred
No
Name
23838-17-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
30413-87-7
Role
alias
Source
HERB_v2
Preferred
No
Name
30413-87-7
Role
alias
Source
TCMBank
Preferred
No
Name
30413-87-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
532-16-1
Role
alias
Source
HERB_v2
Preferred
No
Name
532-16-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
532-16-1
Role
alias
Source
TCMBank
Preferred
No
Name
7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-[[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl]oxy]-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl]oxy]-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
A1784/0075600
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL156127
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL156127
Role
alias
Source
itcmdb_public
Preferred
No
Name
MSD8N8A1LQ
Role
alias
Source
HERB_v2
Preferred
No
Name
MSD8N8A1LQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-MSD8N8A1LQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-MSD8N8A1LQ
Role
alias
Source
HERB_v2
Preferred
No
Name
Umbelliprenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Umbelliprenin
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC02126785
Role
alias
Source
TCMBank
Preferred
No
Name
angelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
angelin
Role
alias
Source
HERB_v2
Preferred
No
Name
umbelliprenin2021/11/13
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AngelinUmbelliprenin莳萝子SHI LUO ZIDiII Fruit(E,E)-7-((3,7,11-Trimethyl-2,6,10-dodecatrienyl)oxy)-2H-1-benzopyran-2-one23838-17-730413-87-77-(3,7,11-trimethyldodeca-2,6,10-trienoxy)-2-chromenone7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)coumarin7-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]-2-chromenone7-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one7-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]coumarin7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]-2-chromenone7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]coumarin7-[[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl]oxy]-2H-1-benzopyran-2-oneA1784/0075600CHEMBL156127MSD8N8A1LQUNII-MSD8N8A1LQZINC02126785umbelliprenin2021/11/13
Cross References
Trusted external identifiers retained for this final record.
Cas
30413-87-7532-16-1
Herb
HBIN010991HBIN016096HBIN047494
Npass
NPC235190NPC267801
Tcmid
22180
Tcmsp
MOL013103
Sym Map
SMIT13800SMIT18121
Tcm Id
6786
Pub Chem
1781413
Tcmbank
TCMBANKIN057514TCMBANKIN058840
Etcm Ingredient
AngelinUmbelliprenin
Itcmdb Generated
ITX-INGREDIENT-02FC2F1FF47EITX-INGREDIENT-0795B97F8EE1ITX-INGREDIENT-0BA4CB79DF8EITX-INGREDIENT-B4F5538C524C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70804
Jx
1.70522
Jy
1.75652
Bic
0.71723
Cic
1.04683
Phi
8.43499
Sic
0.77983
Log D
7.002
Sc 0
27
Sc 1
28
Sc 2
36
Type
Other ingredients
Alog P
7.002
Chi 0
19.6481
Chi 1
12.9355
Chi 2
11.5144
In Ch I
InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+
Mol Wt
366.5010000000001
Pmi X
204.087
Cas Id
532-16-130413-87-7
Energy
16.45
Sc 3 C
7
Sc 3 P
40
Smiles
CC(=CCCC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C)CO1C(=O)C([H])=C([H])c(c([H])c([H])c(OC([H])([H])\C([H])=C(/C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])c2[H])c12
Zagreb
128
Chi 3 C
1.81173
Chi 3 P
8.16536
Chi V 0
16.8791
Chi V 1
9.55176
Chi V 2
7.22484
Kappa 1
23.2806
Kappa 2
12.5386
Kappa 3
9.35999
Mol Log P
6.591000000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
114.81
Chi 3 Ch
0
Dipole X
-15.8245
Dipole Y
-9.72991
Dipole Z
0
Iac Mean
1.23638
In Ch Ikey
GNMUGVNEWCZUAA-WOWYBKFKSA-N
Is Chiral
0
Ob Score
46.574692946.57469346.575
Suppress
0
Tcm Name
莳萝子
Chi V 3 C
0.95533
Chi V 3 P
4.39908
Es Sum D O
11.309
Es Sum T N
0
E Adj Equ
346.976
E Adj Mag
444.235
Hba Count
3
Hbd Count
0
Iac Total
70.474
Jurs Rasa
0.85729
Jurs Rncg
0.19402
Jurs Rncs
3.36783
Jurs Rpcg
0.52514
Jurs Rpcs
4.94659
Jurs Rpsa
0.1427
Jurs Sasa
665.166
Jurs Tasa
570.243
Jurs Tpsa
94.9222
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
115.931
Shadow Xz
61.9318
Shadow Yz
28.3739
Shadow Nu
6.2991
Tcm Name2
SHI LUO ZI
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/8726.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
18.5765
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
10.952
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.0744
Kappa 2 Am
10.8067
Kappa 3 Am
7.89681
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.551
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.144
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
9.911
Es Sum Dss C
3.805
Es Sum S Ch3
8.625
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-509.14
Jurs Dpsa 3
52.4313
Jurs Fnsa 1
0.88271
Jurs Fnsa 2
-1.55562
Jurs Fnsa 3
-0.07042
Jurs Fpsa 1
0.11728
Jurs Fpsa 2
0.06486
Jurs Fpsa 3
0.0084
Jurs Pnsa 1
587.153
Jurs Pnsa 2
-1034.74
Jurs Pnsa 3
-46.8398
Jurs Ppsa 1
78.013
Jurs Ppsa 3
5.59149
Jurs Wnsa 1
390.554
Jurs Wnsa 2
-688.275
Jurs Wnsa 3
-31.1562
Jurs Wpsa 1
51.8915
Jurs Wpsa 3
3.71927
Num Pi Bonds
0
Tcm Name En
DiII Fruit
Admet Psa 2 D
35.16
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.867
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
7.002
Admet Ext Ppb
3.49151
Drug Likeness
0.371
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
5
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
3
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
11
Organic Count
27
Rad Of Gyration
5.22604
Shadow Xyfrac
0.52528
Shadow Xzfrac
0.84979
Shadow Yzfrac
0.80982
Strain Energy
19.2
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
366.219
Molecular Sasa
649.253
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.4259
Shadow Ylength
10.3007
Shadow Zlength
3.40142
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)/C)C
Molecular Savol
564.767
Molecule Weight
366.54
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.54348
Admet Solubility
-6.807
Canonical Smiles
CC(=CCCC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C)C
Herb Alias Names
Umbelliprenin23838-17-77-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-oneUNII-MSD8N8A1LQMSD8N8A1LQ30413-87-7CHEMBL1561277-[[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl]oxy]-2H-1-benzopyran-2-oneangelin
Minimized Energy
-2.75
Molecular Weight
342.150366.220
Molecular Volume
320.7
Molecular Weight
366.493366.5 g/mol
Num Macro Chains
0
Molecular Formula
C20H22O5C24H30O3
Molecular Formula
C24H30O3
Molecular Formula
C24H30O3
Num Rotatable Bonds
9
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
9
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-7.417
Admet Ext Hepatotoxic
-10.3218
Admet Unknown Alog P98
0
Molecular Surface Area
418.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.085
Admet Ext Ppb Applicability#Md
11.9086
Fda Maximum Daily Dose (Fdamdd)
0.0790.250
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1476
Admet Ext Ppb Applicability#Mdpvalue
0.115476
Molecular Fractional Polar Surface Area
0.084
Admet Ext Hepatotoxic Applicability#Md
12.0427
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000214
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000136
Quantitative Estimate Of Drug Likeness（Qed）
0.3390.371