Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29841
- Core Entity Id
- 36352
- Source Entity Count
- 1
- Preferred Name
- Physovenine
- Name En
- Pubchem Id
- 442113
- Smiles Canonical
- CC12CCOC1N(C3=C2C=C(C=C3)OC(=O)NC)C
- Molecular Formula
- C14H18N2O3
- Molecular Weight
- 262.3090
- Inchikey
- LXTKNVLLWOLCOV-JSGCOSHPSA-N
- Inchi
- InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1
- Isomeric Smiles
- C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C
- Cas Id
- 6091-05-0
- Ob Score
- 106.2136
- Mol Logp
- 1.8587
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8390
- Polar Surface Area
- 50.8000
- Molecular Volume
- 211.2800
- Alogp
- 2.0800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Physovenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Physovenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Physovenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Physovenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Physovenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Physovenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Physovenine
Role
alias
Source
HERB_v2
Preferred
No
Name
(3AS,8AS)-3A,8-DIMETHYL-2H,3H,8AH-FURO[2,3-B]INDOL-5-YL N-METHYLCARBAMATE
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS)-3aalpha,8-Dimethyl-5-(methylcarbamoyloxy)-3,3a,8,8aalpha-tetrahydro-2H-furo[2,3-b]indole
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Furo(2,3-b)indol-5-ol, 3,3a,8,8a-tetrahydro-3a,8-dimethyl-, methylcarbamate (ester), (3aS-cis)-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Furo(2,3-b)indol-5-ol, 3,3a,8,8a-tetrahydro-3a,8-dimethyl-, methylcarbamate (ester), (3aS-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Furo(2,3-b)indol-5-ol, 3,3a,8,8a-tetrahydro-3a,8-dimethyl-, methylcarbamate (ester), (3aS-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6091-05-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
6091-05-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6091-05-0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9C9Q
Role
alias
Source
TCMBank
Preferred
No
Name
C09232
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8188
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8188
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8188
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL205231
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL205231
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL205231
Role
alias
Source
itcmdb_public
Preferred
No
Name
H67Q5553UW
Role
alias
Source
itcmdb_public
Preferred
No
Name
H67Q5553UW
Role
alias
Source
TCMBank
Preferred
No
Name
H67Q5553UW
Role
alias
Source
HERB_v2
Preferred
No
Name
N-methylcarbamic acid [(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
PHYSOVENINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
PHYSOVENINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1666015
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-H67Q5553UW
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-H67Q5553UW
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-H67Q5553UW
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-methylcarbamate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-methylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-methylcarbamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
physovenine
Role
alias
Source
TCMBank
Preferred
No
Name
毒扁豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU BIAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DeadIy CaIabarbean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Physovenine(3AS,8AS)-3A,8-DIMETHYL-2H,3H,8AH-FURO[2,3-B]INDOL-5-YL N-METHYLCARBAMATE(3aS)-3aalpha,8-Dimethyl-5-(methylcarbamoyloxy)-3,3a,8,8aalpha-tetrahydro-2H-furo[2,3-b]indole2H-Furo(2,3-b)indol-5-ol, 3,3a,8,8a-tetrahydro-3a,8-dimethyl-, methylcarbamate (ester), (3aS-cis)-6091-05-0AC1L9C9QC09232CHEBI:8188CHEMBL205231H67Q5553UWN-methylcarbamic acid [(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] esterPHYSOVENINE [MI]SCHEMBL1666015UNII-H67Q5553UW[(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-methylcarbamate毒扁豆DU BIAN DOUDeadIy CaIabarbean
Cross References
Trusted external identifiers retained for this final record.
Cas
6091-05-0
Herb
HBIN039773
Npass
NPC70172
Tcmid
17239
Tcmsp
MOL013287
Sym Map
SMIT13960SMIT17210
Pub Chem
442113
Tcmbank
TCMBANKIN020933TCMBANKIN056954
Etcm Ingredient
Physovenine
Itcmdb Generated
ITX-INGREDIENT-3917D327B026ITX-INGREDIENT-E4FAA99D7DD6
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.14266
Jx
1.91269
Jy
2.01628
Bic
0.89207
Cic
0.10526
Phi
2.75989
Sic
0.97522
Log D
2.08
Sc 0
19
Sc 1
21
Sc 2
32
Alog P
2.08
Chi 0
13.621
Chi 1
9.05869
Chi 2
8.5622
In Ch I
InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1
Mol Wt
262.309
Pmi X
89.5719
Cas Id
6091-05-0
Energy
69.82
Sc 3 C
10
Sc 3 P
46
Smiles
CC12CCOC1N(C3=C2C=C(C=C3)OC(=O)NC)C
Zagreb
106
Chi 3 C
1.7498
Chi 3 P
7.67967
Chi V 0
11.3956
Chi V 1
6.44603
Chi V 2
5.31999
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.17769
Mol Log P
1.8587
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.42
Chi 3 Ch
0
Dipole X
2.36091
Dipole Y
2.28709
Dipole Z
0.00578
Iac Mean
1.55765
In Ch Ikey
LXTKNVLLWOLCOV-JSGCOSHPSA-N
Is Chiral
0
Ob Score
106.213568106.2135684106.214
Suppress
1
Tcm Name
毒扁豆
Admet Bbb
-0.323
Chi V 3 C
1.05553
Chi V 3 P
4.17189
Es Sum D O
11.284
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
3
Hbd Count
1
Iac Total
57.6333
Jurs Rasa
0.76827
Jurs Rncg
0.22643
Jurs Rncs
5.19188
Jurs Rpcg
0.52453
Jurs Rpcs
5.5743
Jurs Rpsa
0.23172
Jurs Sasa
433.525
Jurs Tasa
333.065
Jurs Tpsa
100.461
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
69.7673
Shadow Xz
45.2815
Shadow Yz
29.579
Shadow Nu
2.39518
Tcm Name2
DU BIAN DOU
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/6835.mol2
Reference
658, 1521
Chi V 3 Ch
0
Dipole Mag
3.28705
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
11.03
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.4441
Kappa 2 Am
4.21386
Kappa 3 Am
1.72772
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.755
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.912
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.449
Es Sum S Ch3
5.793
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.449
Es Sum Sss N
2.158
Jurs Dpsa 1
-153.838
Jurs Dpsa 3
39.7787
Jurs Fnsa 1
0.67742
Jurs Fnsa 2
-1.08243
Jurs Fnsa 3
-0.07309
Jurs Fpsa 1
0.32257
Jurs Fpsa 2
0.2186
Jurs Fpsa 3
0.01867
Jurs Pnsa 1
293.682
Jurs Pnsa 2
-469.261
Jurs Pnsa 3
-31.6824
Jurs Ppsa 1
139.844
Jurs Ppsa 3
8.09624
Jurs Wnsa 1
127.318
Jurs Wnsa 2
-203.436
Jurs Wnsa 3
-13.7351
Jurs Wpsa 1
60.6258
Jurs Wpsa 3
3.50992
Num Pi Bonds
0
Tcm Name En
DeadIy CaIabarbean
Admet Psa 2 D
51.323
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
1.753
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.081
Es Sum Sss Nh
0
Es Sum Ssss C
-0.022
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.08
Admet Ext Ppb
-5.59896
Drug Likeness
0.839
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
0
Es Count Dss C
1
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
14
Organic Count
19
Rad Of Gyration
2.85062
Shadow Xyfrac
0.65824
Shadow Xzfrac
0.65128
Shadow Yzfrac
0.66843
Strain Energy
25.7
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
262.132
Molecular Sasa
438.47
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9046
Shadow Ylength
8.21336
Shadow Zlength
5.38773
Admet Bbb Level
2
Isomeric Smiles
C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C
Molecular Savol
381.806
Molecule Weight
262.34
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.39926
Admet Solubility
-3.524
Canonical Smiles
CC12CCOC1N(C3=C2C=C(C=C3)OC(=O)NC)C
Herb Alias Names
(-)-Physovenine6091-05-0CHEBI:8188CHEMBL205231H67Q5553UW[(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-methylcarbamate2H-Furo(2,3-b)indol-5-ol, 3,3a,8,8a-tetrahydro-3a,8-dimethyl-, methylcarbamate (ester), (3aS-cis)-UNII-H67Q5553UWPHYSOVENINE [MI]
Minimized Energy
44.12
Molecular Weight
262.130
Molecular Volume
211.28
Molecular Weight
262.3
Num Macro Chains
0
Molecular Formula
C14H18N2O3
Molecular Formula
C14H18N2O3
Molecular Formula
C14H18N2O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13960.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
65.7644
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.186
Admet Ext Hepatotoxic
-0.795318
Admet Unknown Alog P98
0
Molecular Surface Area
277.13
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
50.8
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.149
Admet Ext Ppb Applicability#Md
14.3867
Fda Maximum Daily Dose (Fdamdd)
0.648
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.5905
Admet Ext Ppb Applicability#Mdpvalue
0.000017
Molecular Fractional Polar Surface Area
0.183
Admet Ext Hepatotoxic Applicability#Md
14.5853
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.839