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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14812
- Core Entity Id
- 19628
- Source Entity Count
- 1
- Preferred Name
- Clausarin
- Name En
- Pubchem Id
- 5315945
- Smiles Canonical
- CC1(C=CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C
- Molecular Formula
- C24H28O4
- Molecular Weight
- 380.4840
- Inchikey
- LMEKIDFKWUPZGE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-18(25)14-11-12-24(7,8)28-20(14)17(23(5,6)10-2)19(15)27-21(16)26/h9-13,25H,1-2H2,3-8H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.6100
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5530
- Polar Surface Area
- 55.7600
- Molecular Volume
- 321.7300
- Alogp
- 5.3370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Clausarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clausarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clausarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Clausarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
clausarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 3,10-bis(1,1-dimethyl-2-propenyl)-5-hydroxy-8,8-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 3,10-bis(1,1-dimethyl-2-propenyl)-5-hydroxy-8,8-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
62770-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
62770-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734627
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734627
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL158198
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL158198
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80134332
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80134332
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50211841
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50211841
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3366447
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3366447
Role
alias
Source
itcmdb_public
Preferred
No
Name
clausarin
Role
alias
Source
TCMBank
Preferred
No
Name
粗柠檬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus jambhiri
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 3,10-bis(1,1-dimethyl-2-propenyl)-5-hydroxy-8,8-dimethyl-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one62770-67-6AKOS040734627CHEMBL158198DTXCID80134332DTXSID50211841SCHEMBL3366447粗柠檬Citrus jambhiri
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021037
Npass
NPC83535
Tcmid
3788
Sym Map
SMIT23033
Tcm Id
22149
Pub Chem
5315945
Tcmbank
TCMBANKIN006933TCMBANKIN052416
Etcm Ingredient
Clausarin
Itcmdb Generated
ITX-INGREDIENT-31CB74270ECFITX-INGREDIENT-53709B8452DEITX-INGREDIENT-8A7A0FD3EE4E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60551
Jx
2.36385
Jy
2.44399
Bic
0.68703
Cic
1.20183
Phi
4.66077
Sic
0.74999
Log D
5.337
Sc 0
28
Sc 1
30
Sc 2
49
Type
Other ingredients
Alog P
5.337
Chi 0
21.0685
Chi 1
12.8433
Chi 2
13.6868
In Ch I
InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-18(25)14-11-12-24(7,8)28-20(14)17(23(5,6)10-2)19(15)27-21(16)26/h9-13,25H,1-2H2,3-8H3
Mol Wt
380.4840000000002
Pmi X
241.458
Energy
41.75
Sc 3 C
20
Sc 3 P
65
Smiles
CC1(C=CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C
Zagreb
158
Chi 3 C
4.49461
Chi 3 P
10.9014
Chi V 0
17.4729
Chi V 1
9.3761
Chi V 2
9.0472
Kappa 1
22.68
Kappa 2
7.60183
Kappa 3
4
Mol Log P
5.610000000000005
Sc 3 Ch
0
Version
v2
Alog P Mr
113.572
Chi 3 Ch
0
Dipole X
0.08175
Dipole Y
-0.06019
Dipole Z
-1.05728
Iac Mean
1.29583
In Ch Ikey
LMEKIDFKWUPZGE-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
粗柠檬
Admet Bbb
0.61
Chi V 3 C
2.86183
Chi V 3 P
5.53258
Es Sum D O
12.836
Es Sum T N
0
E Adj Equ
446.9
E Adj Mag
648.242
Hba Count
3
Hbd Count
1
Iac Total
72.5668
Jurs Rasa
0.8621
Jurs Rncg
0.17881
Jurs Rncs
6.62923
Jurs Rpcg
0.35655
Jurs Rpcs
2.58355
Jurs Rpsa
0.13789
Jurs Sasa
579.367
Jurs Tasa
499.476
Jurs Tpsa
79.8909
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
95.3213
Shadow Xz
65.7312
Shadow Yz
46.0009
Shadow Nu
2.52462
Tcm Name2
Citrus jambhiri
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/1492.mol2
Reference
703, 5048
Chi V 3 Ch
0
Dipole Mag
1.06213
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
11.037
Es Sum Ss O
12.013
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4639
Kappa 2 Am
6.37717
Kappa 3 Am
3.2527
Num Hdonors
1
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.615
Es Sum Aas N
0
Es Sum D Ch2
7.767
Es Sum Dds N
0
Es Sum Ds Ch
8.948
Es Sum Dss C
-0.017
Es Sum S Ch3
11.583
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-501.113
Jurs Dpsa 3
55.7906
Jurs Fnsa 1
0.93246
Jurs Fnsa 2
-1.87447
Jurs Fnsa 3
-0.08897
Jurs Fpsa 1
0.06753
Jurs Fpsa 2
0.05579
Jurs Fpsa 3
0.00733
Jurs Pnsa 1
540.24
Jurs Pnsa 2
-1086
Jurs Pnsa 3
-51.5425
Jurs Ppsa 1
39.1272
Jurs Ppsa 3
4.24811
Jurs Wnsa 1
312.997
Jurs Wnsa 2
-629.194
Jurs Wnsa 3
-29.862
Jurs Wpsa 1
22.669
Jurs Wpsa 3
2.46122
Num Pi Bonds
0
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
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
-1.702
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
5.337
Admet Ext Ppb
0.537786
Drug Likeness
0.553
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
2
Es Count Dds N
0
Es Count Ds Ch
5
Es Count Dss C
2
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
4
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
16
Organic Count
28
Rad Of Gyration
3.24422
Shadow Xyfrac
0.58771
Shadow Xzfrac
0.72368
Shadow Yzfrac
0.71604
Strain Energy
26.13
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
380.199
Molecular Sasa
582.456
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1429
Shadow Ylength
10.7105
Shadow Zlength
5.99809
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C
Molecular Savol
509.82
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.330145
Admet Solubility
-6.393
Canonical Smiles
CC1(C=CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C
Herb Alias Names
62770-67-65-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-oneDTXSID502118412H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 3,10-bis(1,1-dimethyl-2-propenyl)-5-hydroxy-8,8-dimethyl-5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano(3,2-g)chromen-8-oneCHEMBL158198SCHEMBL3366447DTXCID80134332AKOS040734627
Minimized Energy
15.62
Molecular Weight
380.200
Molecular Volume
321.73
Molecular Weight
380.5 g/mol
Num Macro Chains
0
Molecular Formula
C24H28O4
Molecular Formula
C24H28O4
Molecular Formula
C24H28O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-6.829
Admet Ext Hepatotoxic
-2.42762
Admet Unknown Alog P98
0
Molecular Surface Area
430.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
16.4838
Fda Maximum Daily Dose (Fdamdd)
0.852
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.1944
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.129
Admet Ext Hepatotoxic Applicability#Md
12.6795
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000008
Quantitative Estimate Of Drug Likeness（Qed）
0.553