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: 6Ingredient: 1Target: 3Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28489
- Core Entity Id
- 34851
- Source Entity Count
- 1
- Preferred Name
- Olivacine
- Name En
- Pubchem Id
- 96364
- Smiles Canonical
- CC1=C2C=CNC(=C2C=C3C1=NC4=CC=CC=C43)C
- Molecular Formula
- C17H14N2
- Molecular Weight
- 246.3130
- Inchikey
- WBGUTGOSUBJTJZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,18H,1-2H3
- Isomeric Smiles
- CC1=C2C=CNC(=C2C=C3C1=NC4=CC=CC=C43)C
- Cas Id
- 484-49-1
- Ob Score
- Mol Logp
- 4.4861
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4860
- Polar Surface Area
- 28.6800
- Molecular Volume
- 193.4500
- Alogp
- 3.8490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Olivacine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Olivacine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Olivacine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
olivacine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5-Dimethyl-6H-pyrido(4,3-b)carbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-dimethyl-6H-pyrido[4,3-b]carbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
484-49-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
484-49-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5WSL5LL2C3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5WSL5LL2C3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7767
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7767
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC70134
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC70134
Role
alias
Source
HERB_v2
Preferred
No
Name
Olivacin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olivacin
Role
alias
Source
HERB_v2
Preferred
No
Name
SJ 2773
Role
alias
Source
HERB_v2
Preferred
No
Name
SJ 2773
Role
alias
Source
itcmdb_public
Preferred
No
Name
褐绿白坚木; 白坚木; 黑白坚木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE LU BAI JIAN MU; BAI JIAN MU; HEI BAI JIAN MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Olive-green White Quebracho*; Campus-belu Aspidosperma; Black White Quebracho*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,5-Dimethyl-6H-pyrido(4,3-b)carbazole1,5-dimethyl-6H-pyrido[4,3-b]carbazole484-49-15WSL5LL2C3CHEBI:7767NSC70134OlivacinSJ 2773褐绿白坚木; 白坚木; 黑白坚木HE LU BAI JIAN MU; BAI JIAN MU; HEI BAI JIAN MUOlive-green White Quebracho*; Campus-belu Aspidosperma; Black White Quebracho*
Cross References
Trusted external identifiers retained for this final record.
Cas
484-49-1
Herb
HBIN038070
Tcmid
16075
Tcm Id
1860118602209023484
Pub Chem
96364
Tcmbank
TCMBANKIN010691TCMBANKIN052052
Etcm Ingredient
Olivacine
Itcmdb Generated
ITX-INGREDIENT-1FBD9379E375ITX-INGREDIENT-1777BB59080D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18136
Jx
2.30939
Jy
2.34414
Bic
0.63627
Cic
1.06656
Phi
1.98743
Sic
0.74892
Log D
4.042
Sc 0
19
Sc 1
22
Sc 2
33
Alog P
3.849
Chi 0
12.9828
Chi 1
9.25402
Chi 2
8.60251
In Ch I
InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,18H,1-2H3
Mol Wt
246.313
Pmi X
82.4757
Cas Id
484-49-1
Energy
59.87
Sc 3 C
8
Sc 3 P
49
Smiles
CC1=C2C=CNC(=C2C=C3C1=NC4=CC=CC=C43)C
Zagreb
110
Chi 3 C
1.27523
Chi 3 P
8.01546
Chi V 0
10.9887
Chi V 1
6.50851
Chi V 2
5.08619
Kappa 1
12.719
Kappa 2
4.77685
Kappa 3
1.9192
Mol Log P
4.486140000000002
Sc 3 Ch
0
Alog P Mr
77.398
Chi 3 Ch
0
Dipole X
0.80544
Dipole Y
-1.07812
Dipole Z
0.00003
Iac Mean
1.26288
In Ch Ikey
WBGUTGOSUBJTJZ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
褐绿白坚木; 白坚木; 黑白坚木
Admet Bbb
0.619
Chi V 3 C
0.66014
Chi V 3 P
4.00327
Es Sum D O
0
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
1
Hbd Count
1
Iac Total
41.6752
Jurs Rasa
0.9036
Jurs Rncg
0.28697
Jurs Rncs
5.71169
Jurs Rpcg
0.32619
Jurs Rpcs
2.20596
Jurs Rpsa
0.09639
Jurs Sasa
412.965
Jurs Tasa
373.158
Jurs Tpsa
39.8067
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
72.0204
Shadow Xz
34.9612
Shadow Yz
26.4252
Shadow Nu
3.66366
Tcm Name2
HE LU BAI JIAN MU; BAI JIAN MU; HEI BAI JIAN MU
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/6480.mol2
Reference
5, 658
Chi V 3 Ch
0
Dipole Mag
1.34576
Es Sum Aa N
4.409
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5613
Kappa 2 Am
3.57543
Kappa 3 Am
1.33991
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
14.709
Es Sum Aa Nh
3.537
Es Sum Aaa C
7.534
Es Sum Aas C
2.39
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
4.251
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-264.185
Jurs Dpsa 3
24.4458
Jurs Fnsa 1
0.81986
Jurs Fnsa 2
-0.74531
Jurs Fnsa 3
-0.0549
Jurs Fpsa 1
0.18013
Jurs Fpsa 2
0.02491
Jurs Fpsa 3
0.0043
Jurs Pnsa 1
338.575
Jurs Pnsa 2
-307.783
Jurs Pnsa 3
-22.6694
Jurs Ppsa 1
74.3901
Jurs Ppsa 3
1.7764
Jurs Wnsa 1
139.819
Jurs Wnsa 2
-127.103
Jurs Wnsa 3
-9.36165
Jurs Wpsa 1
30.7205
Jurs Wpsa 3
0.73359
Num Pi Bonds
0
Tcm Name En
Olive-green White Quebracho*; Campus-belu Aspidosperma; Black White Quebracho*
Admet Psa 2 D
26.316
Es Count Aa N
1
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
0
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
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.849
Admet Ext Ppb
1.86305
Drug Likeness
0.486
Es Count Aa Ch
7
Es Count Aa Nh
1
Es Count Aaa C
6
Es Count Aas C
2
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
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
1
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
20
Organic Count
19
Rad Of Gyration
3.008
Shadow Xyfrac
0.60615
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.81481
Strain Energy
38.77
Es Count Ss Ch2
0
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
246.116
Molecular Sasa
430.752
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4572
Shadow Ylength
9.53794
Shadow Zlength
3.40019
Admet Bbb Level
1
Isomeric Smiles
CC1=C2C=CNC(=C2C=C3C1=NC4=CC=CC=C43)C
Molecular Savol
381.639
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.45462
Admet Solubility
-6.238
Canonical Smiles
CC1=C2C=CNC(=C2C=C3C1=NC4=CC=CC=C43)C
Herb Alias Names
484-49-11,5-dimethyl-6H-pyrido[4,3-b]carbazoleOlivacin1,5-Dimethyl-6H-pyrido(4,3-b)carbazoleSJ 2773NSC701345WSL5LL2C3CHEBI:7767NSC-70134
Minimized Energy
21.1
Molecular Weight
246.120
Molecular Volume
193.45
Molecular Weight
246.31
Num Macro Chains
0
Molecular Formula
C17H14N2
Molecular Formula
C17H14N2
Molecular Formula
C17H14N2
Num Rotatable Bonds
0
Num Aromatic Bonds
20
Num Aromatic Rings
4
Num Explicit Atoms
19
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
52.1978
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.211
Admet Ext Hepatotoxic
4.0063
Admet Unknown Alog P98
0
Molecular Surface Area
249.98
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
2
Molecular Polar Surface Area
28.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.121
Admet Ext Ppb Applicability#Md
10.1777
Fda Maximum Daily Dose (Fdamdd)
0.886
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.81958
Admet Ext Ppb Applicability#Mdpvalue
0.856571
Molecular Fractional Polar Surface Area
0.114
Admet Ext Hepatotoxic Applicability#Md
10.7163
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.150826
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014687
Quantitative Estimate Of Drug Likeness（Qed）
0.486