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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17116
- Core Entity Id
- 22195
- Source Entity Count
- 1
- Preferred Name
- Dihydrocubebin
- Name En
- Pubchem Id
- 193042
- Smiles Canonical
- C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO
- Molecular Formula
- C20H22O6
- Molecular Weight
- 358.3900
- Inchikey
- JKCVMTYNARDGET-HOTGVXAUSA-N
- Inchi
- InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1
- Isomeric Smiles
- C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO
- Cas Id
- 24563-03-9
- Ob Score
- 49.6350
- Mol Logp
- 2.1462
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7900
- Polar Surface Area
- 77.3800
- Molecular Volume
- 282.6300
- Alogp
- 2.8960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydrocubebin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydrocubebin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrocubebin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrocubebin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrocubebin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Dihydrocubebin
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Dihydrocubebin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Dihydrocubebin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (2R,3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (2R,3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (R*,R*)-(-)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (R*,R*)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (R*,R*)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (R-(R*,R*))-
Role
alias
Source
TCMBank
Preferred
No
Name
24563-03-9
Role
alias
Source
HERB_v2
Preferred
No
Name
24563-03-9
Role
alias
Source
TCMBank
Preferred
No
Name
24563-03-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10558
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:543841
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:543841
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70490
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1641904
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL486597
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486597
Role
alias
Source
HERB_v2
Preferred
No
Name
Cubebin, dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cubebin, dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00179301
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00179301
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrocubebin, rel-
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6528354
Role
alias
Source
TCMBank
Preferred
No
Name
荜澄茄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI CHENG QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cubeba Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ashanti Pepper
Role
alias
Source
TCMBank
Preferred
No
Name
几内亚胡椒
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Dihydrocubebin(-)-Dihydrocubebin(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (2R,3R)-1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (R*,R*)-(-)-1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (R-(R*,R*))-24563-03-9C10558CHEBI:543841CHEBI:70490CHEMBL1641904CHEMBL486597Cubebin, dihydro-DTXSID00179301Dihydrocubebin, rel-ZINC6528354荜澄茄BI CHENG QIECubeba PepperAshanti Pepper几内亚胡椒
Cross References
Trusted external identifiers retained for this final record.
Cas
24563-03-9
Herb
HBIN023853
Npass
NPC40352
Tcmid
5571
Tcmsp
MOL013192
Sym Map
SMIT13879SMIT15062
Pub Chem
193042
Tcmbank
TCMBANKIN020448TCMBANKIN054036
Etcm Ingredient
Dihydrocubebin
Itcmdb Generated
ITX-INGREDIENT-7DE524CC2B20ITX-INGREDIENT-845FFB55C6C5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2389
Jx
1.41409
Jy
1.48222
Bic
0.63145
Cic
1.46153
Phi
5.30575
Sic
0.68906
Log D
2.896
Sc 0
26
Sc 1
29
Sc 2
40
Alog P
2.896
Chi 0
17.9325
Chi 1
12.7627
Chi 2
11.0683
In Ch I
InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1
Mol Wt
358.3900000000001
Pmi X
102.325
Cas Id
24563-03-9
Energy
70.17
Sc 3 C
8
Sc 3 P
54
Smiles
C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO
Zagreb
138
Chi 3 C
1.40824
Chi 3 P
9.78415
Chi V 0
14.3889
Chi V 1
8.75315
Chi V 2
6.66878
Kappa 1
19.3222
Kappa 2
9
Kappa 3
4.54321
Mol Log P
2.1462
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
93.932
Chi 3 Ch
0
Dipole X
0.62612
Dipole Y
-1.98091
Dipole Z
1.62634
Iac Mean
1.41713
In Ch Ikey
JKCVMTYNARDGET-HOTGVXAUSA-N
Is Chiral
0
Ob Score
49.63549.6352255849.635226
Suppress
1
Tcm Name
荜澄茄
Admet Bbb
-0.483
Chi V 3 C
0.80473
Chi V 3 P
5.00542
Es Sum D O
0
Es Sum T N
0
E Adj Equ
381.266
E Adj Mag
505.754
Hba Count
4
Hbd Count
2
Iac Total
68.0224
Jurs Rasa
0.6817
Jurs Rncg
0.16303
Jurs Rncs
5.76461
Jurs Rpcg
0.18779
Jurs Rpcs
9.34374
Jurs Rpsa
0.31829
Jurs Sasa
553.412
Jurs Tasa
377.264
Jurs Tpsa
176.148
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
94.9657
Shadow Xz
65.0955
Shadow Yz
28.5266
Shadow Nu
3.56943
Tcm Name2
BI CHENG QIE
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/2318.mol2
Reference
658, 4797
Chi V 3 Ch
0
Dipole Mag
2.63837
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
19.806
Es Sum Ss O
21.509
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6057
Kappa 2 Am
7.8355
Kappa 3 Am
3.83443
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.617
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.058
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-221.555
Jurs Dpsa 3
89.1207
Jurs Fnsa 1
0.70017
Jurs Fnsa 2
-1.70068
Jurs Fnsa 3
-0.12376
Jurs Fpsa 1
0.29982
Jurs Fpsa 2
0.25319
Jurs Fpsa 3
0.03728
Jurs Pnsa 1
387.484
Jurs Pnsa 2
-941.172
Jurs Pnsa 3
-68.4889
Jurs Ppsa 1
165.929
Jurs Ppsa 3
20.6318
Jurs Wnsa 1
214.438
Jurs Wnsa 2
-520.856
Jurs Wnsa 3
-37.9026
Jurs Wpsa 1
91.8269
Jurs Wpsa 3
11.4179
Num Pi Bonds
0
Tcm Name En
Cubeba Pepper
Admet Psa 2 D
77.351
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
2
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.803
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.129
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
2.896
Admet Ext Ppb
3.42227
Drug Likeness
0.79
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
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
6
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
20
Organic Count
26
Rad Of Gyration
4.88084
Shadow Xyfrac
0.70094
Shadow Xzfrac
0.68645
Shadow Yzfrac
0.75155
Strain Energy
46.6
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
358.142
Molecular Sasa
572.372
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.3979
Shadow Ylength
7.36404
Shadow Zlength
5.1543
Admet Bbb Level
2
Isomeric Smiles
C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO
Molecular Savol
500.902
Molecule Weight
358.42
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.896215
Admet Solubility
-3.472
Canonical Smiles
C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO
Herb Alias Names
24563-03-9(-)-Dihydrocubebin(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diolCubebin, dihydro-CHEBI:543841CHEMBL486597DTXSID001793011,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (2R,3R)-1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (R*,R*)-(-)-
Minimized Energy
23.57
Molecular Weight
358.140
Molecular Volume
282.63
Molecular Weight
358.39
Molecule Formula
C20H22O6
Num Macro Chains
0
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13879.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
111.777
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
2
Molecular Solubility
-3.395
Admet Ext Hepatotoxic
1.16711
Admet Unknown Alog P98
0
Molecular Surface Area
344.57
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
77.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.195
Admet Ext Ppb Applicability#Md
9.3697
Fda Maximum Daily Dose (Fdamdd)
0.076
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4419
Admet Ext Ppb Applicability#Mdpvalue
0.985725
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
10.2489
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000009
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.05094
Quantitative Estimate Of Drug Likeness（Qed）
0.790