ITCMDBv1
IngredientID 10132

Alloisoimperatorin

C16H14O4

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10132
Core Entity Id
14426
Source Entity Count
1
Preferred Name
Alloisoimperatorin
Name En
Pubchem Id
5317436
Smiles Canonical
CC(C)=CCCc1c2occc2c(O)c2ccc(=O)oc12
Molecular Formula
C16H14O4
Molecular Weight
270.2840
Inchikey
JLCROWZWGSUEMR-UHFFFAOYSA-N
Inchi
InChI=1S/C16H14O4/c1-9(2)3-4-12-15-11(7-8-19-15)14(18)10-5-6-13(17)20-16(10)12/h3,5-8,18H,4H2,1-2H3
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2)C
Cas Id
35214-83-6
Ob Score
34.8040
Mol Logp
3.7535
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.5690
Polar Surface Area
59.6700
Molecular Volume
222.2600
Alogp
4.2740

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Alloisoimperatorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alloisoimperatorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alloisoimperatorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
alloisoimperatorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica dahurica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
35214-83-6
Role
alias
Source
HERB_v2
Preferred
No
Name
35214-83-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HYDROXY-9-(3-METHYLBUT-2-EN-1-YL)-7H-FURO[3,2-G]CHROMEN-7-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HYDROXY-9-(3-METHYLBUT-2-EN-1-YL)-7H-FURO[3,2-G]CHROMEN-7-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761336
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761336
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0143590
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0143590
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8150
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8150
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8366
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8366
Role
alias
Source
itcmdb_public
Preferred
No
Name
JLCROWZWGSUEMR-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
JLCROWZWGSUEMR-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0009522
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0009522
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Alloimperatorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alloimperatorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-HYDROXY-9-(3-METHYLBUT-2-EN-1-YL)FURO[3,2-G]CHROMEN-7-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-9-(3-methyl-2-butenyl)-7H-furo[3,2-g]chromen-7-one #
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-9-(3-methyl-2-butenyl)furo(3,2-g)chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-9-(3-methylbut-2-enyl)-7-furo[3,2-g]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVLJ
Role
alias
Source
TCMBank
Preferred
No
Name
ACM35214836
Role
alias
Source
TCMBank
Preferred
No
Name
Alloisoimoeratorin
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap35214-83-6
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-044-754-195
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2563652
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

白芷Angelica dahurica35214-83-64-HYDROXY-9-(3-METHYLBUT-2-EN-1-YL)-7H-FURO[3,2-G]CHROMEN-7-ONE4-hydroxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-oneAKOS040761336CS-0143590FS-8150HY-N8366JLCROWZWGSUEMR-UHFFFAOYSA-Nstarbld00095221.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersingBAI ZHIDahurian AngeIicaAlloimperatorine4-HYDROXY-9-(3-METHYLBUT-2-EN-1-YL)FURO[3,2-G]CHROMEN-7-ONE4-Hydroxy-9-(3-methyl-2-butenyl)-7H-furo[3,2-g]chromen-7-one #4-Hydroxy-9-(3-methyl-2-butenyl)furo(3,2-g)chromen-7-one4-hydroxy-9-(3-methylbut-2-enyl)-7-furo[3,2-g]chromenoneAC1NSVLJACM35214836AlloisoimoeratorinAmbap35214-83-6MolPort-044-754-195ZINC2563652

Cross References

Trusted external identifiers retained for this final record.

Cas
35214-83-6
Herb
HBIN015226HBIN015225HBIN015227
Npass
NPC253526
Tcmid
3011233245934
Tcmsp
MOL001939
Sym Map
SMIT04276SMIT14241SMIT19062
Tcm Id
70041628319466
Pub Chem
5317436
Tcmbank
TCMBANKIN001111TCMBANKIN055035TCMBANKIN032500TCMBANKIN058807
Etcm Ingredient
Alloimperatorine
Itcmdb Generated
ITX-INGREDIENT-C666A1D63CD8ITX-INGREDIENT-C1717993DC41ITX-INGREDIENT-4C556CB34D84

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.88017
Jx
2.09869
Jy
2.18749
Bic
0.78321
Cic
0.51213
Phi
3.49082
Sic
0.8834
Log D
4.274
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
4.274
Chi 0
14.9828
Chi 1
10.0754
Chi 2
9.35226
In Ch I
InChI=1S/C16H14O4/c1-9(2)3-4-12-15-11(7-8-19-15)14(18)10-5-6-13(17)20-16(10)12/h3,5-8,18H,4H2,1-2H3
Mol Wt
270.284
Pmi X
192.238
Cas Id
35214-83-6
Energy
39.14
Sc 3 C
8
Sc 3 P
45
Smiles
c12c(OC(=O)C([H])=C1[H])c(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(oc([H])c3[H])c3c2O[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.56978
Chi 3 P
7.61164
Chi V 0
11.9729
Chi V 1
6.85897
Chi V 2
5.30794
C Count
17
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.2
Mol Log P
3.753500000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
81.002
Chi 3 Ch
0
Dipole X
-4.97184
Dipole Y
3.39225
Dipole Z
-0.00073
Iac Mean
1.38548
In Ch Ikey
JLCROWZWGSUEMR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.80434.80406732
Suppress
1
Tcm Name
白芷
Admet Bbb
0.224
Chi V 3 C
0.72747
Chi V 3 P
3.50392
Es Sum D O
11.512
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
1
Iac Total
51.2629
Jurs Rasa
0.74302
Jurs Rncg
0.22681
Jurs Rncs
9.5266
Jurs Rpcg
0.39838
Jurs Rpcs
4.04126
Jurs Rpsa
0.25697
Jurs Sasa
473.936
Jurs Tasa
352.145
Jurs Tpsa
121.79
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
82.6756
Shadow Xz
37.9752
Shadow Yz
28.5448
Shadow Nu
3.95133
Tcm Name2
BAI ZHI
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/alloisoimperatorin.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
6.01885
Es Sum Aa N
0
Es Sum Aa O
5.492
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.294
Es Sum Ss O
5.312
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7967
Kappa 2 Am
5.31339
Kappa 3 Am
2.43566
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.255
Es Sum Aa Nh
0
Es Sum Aaa C
1.222
Es Sum Aas C
1.849
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.023
Es Sum Dss C
0.797
Es Sum S Ch3
4.078
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-227.579
Jurs Dpsa 3
52.1807
Jurs Fnsa 1
0.74009
Jurs Fnsa 2
-1.17291
Jurs Fnsa 3
-0.09358
Jurs Fpsa 1
0.2599
Jurs Fpsa 2
0.18949
Jurs Fpsa 3
0.01652
Jurs Pnsa 1
350.757
Jurs Pnsa 2
-555.884
Jurs Pnsa 3
-44.3496
Jurs Ppsa 1
123.178
Jurs Ppsa 3
7.83103
Jurs Wnsa 1
166.236
Jurs Wnsa 2
-263.453
Jurs Wnsa 3
-21.0189
Jurs Wpsa 1
58.3786
Jurs Wpsa 3
3.7114
Num Pi Bonds
0
Tcm Name En
Angelica dahurica
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
59.6
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.495
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
4
Num H Donors
1
Admet Alog P98
4.274
Admet Ext Ppb
-0.071722
Drug Likeness
0.569
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
Es Count S Ch3
2
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
16
Num Ring Bonds
15
Organic Count
21
Rad Of Gyration
2.97379
Shadow Xyfrac
0.5936
Shadow Xzfrac
0.83006
Shadow Yzfrac
0.80982
Strain Energy
20.35
Es Count Ss Ch2
2
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
284.105
Molecular Sasa
481.162
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4452
Shadow Ylength
10.3588
Shadow Zlength
3.40268
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2)C
Molecular Savol
426.246
Molecule Weight
270.3
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.85668
Admet Solubility
-5.14
Canonical Smiles
CC(=CCC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2)C
Herb Alias Names
35214-83-64-hydroxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one4-HYDROXY-9-(3-METHYLBUT-2-EN-1-YL)-7H-FURO[3,2-G]CHROMEN-7-ONEstarbld0009522JLCROWZWGSUEMR-UHFFFAOYSA-NHY-N8366AKOS040761336FS-8150CS-0143590
Minimized Energy
18.79
Molecular Weight
270.090
Molecular Volume
222.26
Molecular Weight
284.307
Molecule Formula
C16H14O4
Num Macro Chains
0
Molecular Formula
C16H14O4
Molecular Formula
C17H16O4
Molecular Formula
C16H14O4
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4276.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
101.762
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.533
Admet Ext Hepatotoxic
-1.33334
Admet Unknown Alog P98
0
Molecular Surface Area
288.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
59.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.211
Admet Ext Ppb Applicability#Md
13.4746
Fda Maximum Daily Dose (Fdamdd)
0.088
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0319
Admet Ext Ppb Applicability#Mdpvalue
0.000973
Molecular Fractional Polar Surface Area
0.206
Admet Ext Hepatotoxic Applicability#Md
12.9572
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
2e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.569