Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15491
- Core Entity Id
- 20386
- Source Entity Count
- 1
- Preferred Name
- Cubebin
- Name En
- Pubchem Id
- 117443
- Smiles Canonical
- O[C@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
- Molecular Formula
- C20H20O6
- Molecular Weight
- 356.3740
- Inchikey
- DIYWRNLYKJKHAM-MDOVXXIYSA-N
- Inchi
- InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20+/m1/s1
- Isomeric Smiles
- C1[C@@H]([C@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
- Cas Id
- 18423-69-3
- Ob Score
- 57.1280
- Mol Logp
- 2.5102
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.9080
- Polar Surface Area
- 66.3800
- Molecular Volume
- 275.4200
- Alogp
- 3.1940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-Cubebin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-cubebin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-cubebin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-Cubebin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cubebin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cubebin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
三角马兜铃;荜澄茄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡椒
Role
TCM_name
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
SAN JIAO MA DOU LING;BI CHENG QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cubeba Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Piper nigrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Triangular Dutchmanspipe*;Cubeba Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Cubebin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Cubebin
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Cubebin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-2-tetrahydrofuranol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2s,3r,4r)-3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2s,3r,4r)-3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3,4-BIS(2H-1,3-BENZODIOXOL-5-YLMETHYL)OXOLAN-2-OL
Role
alias
Source
TCMBank
Preferred
No
Name
(8R,8'R,9S)-cubebin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8R,8'R,9S)-cubebin
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Cubebin
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Cubebin
Role
alias
Source
TCMBank
Preferred
No
Name
1242843-00-0
Role
alias
Source
TCMBank
Preferred
No
Name
18423-69-3
Role
alias
Source
HERB_v2
Preferred
No
Name
18423-69-3
Role
alias
Source
TCMBank
Preferred
No
Name
18423-69-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furanol, 3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Furanol, 3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furanol, 3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furanol, 3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-, (2S,3R,4R)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furanol, tetrahydro-3,4-dipiperonyl-
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-62265
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-002469
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000276832
Role
alias
Source
TCMBank
Preferred
No
Name
BG01069891
Role
alias
Source
TCMBank
Preferred
No
Name
C10549
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:65684
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65684
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3752996
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL399831
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL399831
Role
alias
Source
HERB_v2
Preferred
No
Name
Cubebine
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 242-300-6
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12857446
Role
alias
Source
TCMBank
Preferred
No
Name
Tetrahydro-3,4-dipiperonylfuran-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
beta-cubebin
Role
alias
Source
HERB_v2
Preferred
No
Name
rac-Cubebin
Role
alias
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(?)-Cubebin(-)-cubebin三角马兜铃;荜澄茄胡椒荜澄茄BI CHENG QIESAN JIAO MA DOU LING;BI CHENG QIECubeba PepperPiper nigrumTriangular Dutchmanspipe*;Cubeba Pepper(2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-2-tetrahydrofuranol(2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol(2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-ol(3R,4R)-3,4-BIS(2H-1,3-BENZODIOXOL-5-YLMETHYL)OXOLAN-2-OL(8R,8'R,9S)-cubebin.beta.-Cubebin1242843-00-018423-69-32-Furanol, 3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-2-Furanol, 3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-, (2S,3R,4R)-2-Furanol, tetrahydro-3,4-dipiperonyl-AI3-62265AIDS-002469AKOS000276832BG01069891C10549CHEBI:65684CHEMBL3752996CHEMBL399831CubebineEINECS 242-300-6SCHEMBL12857446Tetrahydro-3,4-dipiperonylfuran-2-olbeta-cubebinrac-Cubebin17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
18423-69-3
Herb
HBIN021823HBIN021824HBIN021825
Npass
NPC134764NPC171550
Tcmid
3990943054306
Tcmsp
MOL013187
Sym Map
SMIT13874SMIT14807SMIT19905
Pub Chem
11744314137604
Tcmbank
TCMBANKIN014408TCMBANKIN016218TCMBANKIN038307TCMBANKIN051938TCMBANKIN058493
Etcm Ingredient
(-)-CubebinCubebin
Itcmdb Generated
ITX-INGREDIENT-018C99069435ITX-INGREDIENT-2762EE0083CEITX-INGREDIENT-55D0B9FC1AC0ITX-INGREDIENT-72459E25C76EITX-INGREDIENT-D2AF8DC9AFACITX-INGREDIENT-DAEB15EA6B34ITX-INGREDIENT-F14E02EA4147
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39274
Jx
1.26979
Jy
1.33684
Bic
0.65624
Cic
1.30769
Phi
4.24345
Sic
0.72179
Log D
3.194
Sc 0
26
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
3.194
Chi 0
17.5099
Chi 1
12.7592
Chi 2
11.7103
In Ch I
InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20+/m1/s1InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1
Mol Wt
356.3740000000001
Pmi X
117.936324.614
Cas Id
18423-69-3
Energy
81.8592.7
Sc 3 C
9
Sc 3 P
59
Smiles
C1([H])([H])Oc(c([H])c(C([H])([H])[C@@]2([H])C([H])([H])O[C@]([H])(O[H])[C@]2([H])C([H])([H])c3c([H])c(OC([H])([H])O4)c4c([H])c3[H])c([H])c5[H])c5O1C1C(C(C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5c12c(OC([H])([H])O1)c([H])c(C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])c4c([H])c([H])c(OC([H])([H])O5)c5c4[H])[C@]([H])(O[H])OC3([H])[H])c([H])c2[H]
Zagreb
146
37 Flag
37
Chi 3 C
1.61336
Chi 3 P
10.3674
Chi V 0
14.2201
Chi V 1
8.82836
Chi V 2
6.9313
C Count
20
Kappa 1
18.0556
Kappa 2
7.78799
Kappa 3
3.8058
Mol Log P
2.5102
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
91.507
Chi 3 Ch
0
Dipole X
-2.030184.62296
Dipole Y
-0.432250.77816
Dipole Z
1.05261.48279
Iac Mean
1.42819
In Ch Ikey
DIYWRNLYKJKHAM-MDOVXXIYSA-NDIYWRNLYKJKHAM-SIFCLUCFSA-N
Is Chiral
0
Ob Score
57.12857.128128957.128129
Suppress
01
Tcm Name
三角马兜铃;荜澄茄胡椒荜澄茄
Admet Bbb
-0.203
Chi V 3 C
0.83501
Chi V 3 P
5.29608
Es Sum D O
0
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
5
Hbd Count
0
Iac Total
65.697
Jurs Rasa
0.696620.71099
Jurs Rncg
0.15697
Jurs Rncs
5.987746.29049
Jurs Rpcg
0.16159
Jurs Rpcs
7.883918.07906
Jurs Rpsa
0.2890.30337
Jurs Sasa
523.482548.841
Jurs Tasa
372.192382.336
Jurs Tpsa
151.29166.505
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
92.937794.5518
Shadow Xz
50.463166.6601
Shadow Yz
31.882839.6681
Shadow Nu
2.587343.2406
Tcm Name2
BI CHENG QIESAN JIAO MA DOU LING;BI CHENG QIE
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/17.温里药(11-13)/胡椒/structure/(-)-cubebin.mol2/TCM_database/2003_3d_all/1733.mol2/TCM_database/2007_3d_all/04307.mol2
Reference
2, 65847976, 658
Chi V 3 Ch
0
Dipole Mag
2.415594.87414
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
10.324
Es Sum Ss O
27.197
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.3792
Kappa 2 Am
6.73596
Kappa 3 Am
3.19337
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.949
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.381
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
-157.812-216.501
Jurs Dpsa 3
79.703984.1672
Jurs Fnsa 1
0.650730.69723
Jurs Fnsa 2
-1.52413-1.63305
Jurs Fnsa 3
-0.10932-0.11448
Jurs Fpsa 1
0.302760.34926
Jurs Fpsa 2
0.297130.34277
Jurs Fpsa 3
0.038880.04294
Jurs Pnsa 1
340.647382.671
Jurs Pnsa 2
-797.852-896.28
Jurs Pnsa 3
-57.2219-62.8277
Jurs Ppsa 1
166.17182.835
Jurs Ppsa 3
21.339422.482
Jurs Wnsa 1
178.323210.026
Jurs Wnsa 2
-417.661-491.915
Jurs Wnsa 3
-29.9547-34.4825
Jurs Wpsa 1
91.200995.7111
Jurs Wpsa 3
11.71211.769
Num Pi Bonds
0
Tcm Name En
Cubeba PepperCubeba PiperPiper nigrumTriangular Dutchmanspipe*;Cubeba Pepper
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
65.466
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.637
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.491
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
3.194
Admet Ext Ppb
4.34049
Drug Likeness
0.908
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
20
Num Ring Bonds
25
Organic Count
26
Rad Of Gyration
3.560334.91446
Shadow Xyfrac
0.594020.60189
Shadow Xzfrac
0.623280.63181
Shadow Yzfrac
0.64480.66912
Strain Energy
46.3751.8
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
356.126
Molecular Sasa
550.342
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.473418.4906
Shadow Ylength
10.99768.35064
Shadow Zlength
5.593915.70592
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
C1[C@@H]([C@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5C1[C@H]([C@@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
Molecular Savol
482.858
Molecule Weight
356.4
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.81623
Admet Solubility
-4.448
Canonical Smiles
C1C(C(C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
Herb Alias Names
(-)-Cubebin18423-69-3beta-cubebin.beta.-Cubebin(2s,3r,4r)-3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-ol2-Furanol, 3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydro-(8R,8'R,9S)-cubebinCHEMBL399831CHEBI:65684
Minimized Energy
35.4840.9
Molecular Weight
356.130
Molecular Volume
275.42278.17
Molecular Weight
356.369356.4 g/mol
Molecule Formula
C20H20O6
Num Macro Chains
0
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13874.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
82.3064
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.561
Admet Ext Hepatotoxic
1.34174
Admet Unknown Alog P98
0
Molecular Surface Area
324.69
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
6
Molecular Polar Surface Area
66.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.149
Admet Ext Ppb Applicability#Md
18.258
Fda Maximum Daily Dose (Fdamdd)
0.4100.457
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4836
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.204
Admet Ext Hepatotoxic Applicability#Md
11.7473
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000088e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000442
Quantitative Estimate Of Drug Likeness（Qed）
0.908