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Herb: 5Ingredient: 1Reference: 1Target: 12Links: 18
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20223
- Core Entity Id
- 25659
- Source Entity Count
- 1
- Preferred Name
- Girinimbin
- Name En
- Pubchem Id
- 96943
- Smiles Canonical
- CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC=CC=C42
- Molecular Formula
- C18H17NO
- Molecular Weight
- 263.3400
- Inchikey
- GAEQWKVGMHUUKO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H17NO/c1-11-10-14-12-6-4-5-7-15(12)19-16(14)13-8-9-18(2,3)20-17(11)13/h4-10,19H,1-3H3
- Isomeric Smiles
- CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC=CC=C42
- Cas Id
- 23095-44-5
- Ob Score
- 61.2150
- Mol Logp
- 4.8137
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6180
- Polar Surface Area
- 25.0200
- Molecular Volume
- 217.4600
- Alogp
- 4.5960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Girinimbin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Girinimbin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Girinimbin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
23095-44-5
Role
alias
Source
HERB_v2
Preferred
No
Name
23095-44-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69926
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69926
Role
alias
Source
itcmdb_public
Preferred
No
Name
Girinimbine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Girinimbine
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000863568
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000863568
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 94932
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 94932
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000440762
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000440762
Role
alias
Source
HERB_v2
Preferred
No
Name
WH639V7QSF
Role
alias
Source
HERB_v2
Preferred
No
Name
WH639V7QSF
Role
alias
Source
itcmdb_public
Preferred
No
Name
远东九里香;嫩叶九里香;印度九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NEN YE JIU LI XIANG;YUAN DONG JIU LI XIANG;YIN DU JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siamense Common Jasminorange;Juvenileleaf Common Jasminorange;Indian Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
23095-44-53,3,5-trimethyl-11H-pyrano[3,2-a]carbazoleCHEBI:69926GirinimbineMLS000863568NSC 94932SMR000440762WH639V7QSF远东九里香;嫩叶九里香;印度九里香NEN YE JIU LI XIANG;YUAN DONG JIU LI XIANG;YIN DU JIU LI XIANGSiamense Common Jasminorange;Juvenileleaf Common Jasminorange;Indian Common Jasminorange
Cross References
Trusted external identifiers retained for this final record.
Cas
23095-44-5
Herb
HBIN027809
Npass
NPC43787
Tcmid
8455
Tcmsp
MOL005356
Sym Map
SMIT07130SMIT15596
Pub Chem
96943
Tcmbank
TCMBANKIN055972TCMBANKIN059954
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68418
Jx
2.10504
Jy
2.1516
Bic
0.7402
Cic
0.63774
Phi
2.19347
Sic
0.85243
Log D
4.596
Sc 0
20
Sc 1
23
Sc 2
36
Type
Other ingredients
Alog P
4.596
Chi 0
13.9054
Chi 1
9.55044
Chi 2
9.71951
In Ch I
InChI=1S/C18H17NO/c1-11-10-14-12-6-4-5-7-15(12)19-16(14)13-8-9-18(2,3)20-17(11)13/h4-10,19H,1-3H3
Mol Wt
263.34
Pmi X
77.0377
Cas Id
23095-44-5
Energy
61.38
Sc 3 C
11
Sc 3 P
50
Smiles
c1([H])c([H])c(c(c([H])c(C([H])([H])[H])c(OC(C([H])([H])[H])(C([H])([H])[H])C([H])=C2[H])c23)c3n4[H])c4c([H])c1[H]
Zagreb
118
Chi 3 C
2.28988
Chi 3 P
8.06014
Chi V 0
11.9497
Chi V 1
6.97363
Chi V 2
6.06825
Kappa 1
13.6484
Kappa 2
4.75
Kappa 3
2.2032
Mol Log P
4.813720000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
82.905
Chi 3 Ch
0
Dipole X
-2.05676
Dipole Y
-1.49994
Dipole Z
0.01088
Iac Mean
1.30281
In Ch Ikey
GAEQWKVGMHUUKO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
61.21561.21530251
Suppress
0
Tcm Name
远东九里香;嫩叶九里香;印度九里香
Admet Bbb
0.887
Chi V 3 C
1.27504
Chi V 3 P
3.99569
Es Sum D O
0
Es Sum T N
0
E Adj Equ
303.619
E Adj Mag
444.235
Hba Count
1
Hbd Count
1
Iac Total
48.2043
Jurs Rasa
0.94742
Jurs Rncg
0.30975
Jurs Rncs
0.79654
Jurs Rpcg
0.32878
Jurs Rpcs
1.66763
Jurs Rpsa
0.05257
Jurs Sasa
444.088
Jurs Tasa
420.739
Jurs Tpsa
23.3497
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
70.8091
Shadow Xz
46.131
Shadow Yz
29.7895
Shadow Nu
2.24408
Tcm Name2
NEN YE JIU LI XIANG;YUAN DONG JIU LI XIANG;YIN DU JIU LI XIANG
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/3387.mol2
Reference
11
Chi V 3 Ch
0
Dipole Mag
2.54561
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
6.147
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7408
Kappa 2 Am
3.73651
Kappa 3 Am
1.6517
Num Hdonors
1
Num Chains
3
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
10.652
Es Sum Aa Nh
3.529
Es Sum Aaa C
4.878
Es Sum Aas C
3.349
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.308
Es Sum Dss C
0
Es Sum S Ch3
6.289
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-372.597
Jurs Dpsa 3
24.1871
Jurs Fnsa 1
0.9195
Jurs Fnsa 2
-0.99479
Jurs Fnsa 3
-0.05213
Jurs Fpsa 1
0.08049
Jurs Fpsa 2
0.02151
Jurs Fpsa 3
0.00234
Jurs Pnsa 1
408.343
Jurs Pnsa 2
-441.772
Jurs Pnsa 3
-23.146
Jurs Ppsa 1
35.7459
Jurs Ppsa 3
1.04111
Jurs Wnsa 1
181.34
Jurs Wnsa 2
-196.186
Jurs Wnsa 3
-10.2789
Jurs Wpsa 1
15.8743
Jurs Wpsa 3
0.46234
Num Pi Bonds
0
Tcm Name En
Siamense Common Jasminorange;Juvenileleaf Common Jasminorange;Indian Common Jasminorange
Admet Psa 2 D
23.985
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
1
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
-0.239
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
4.596
Admet Ext Ppb
4.50897
Drug Likeness
0.618
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
4
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
3
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
17
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
3.15986
Shadow Xyfrac
0.64393
Shadow Xzfrac
0.59898
Shadow Yzfrac
0.60793
Strain Energy
31.49
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
263.131
Molecular Sasa
447.118
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1464
Shadow Ylength
8.36445
Shadow Zlength
5.85824
Admet Bbb Level
0
Isomeric Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC=CC=C42
Molecular Savol
393.816
Molecule Weight
263.36
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.64769
Admet Solubility
-6.687
Canonical Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC=CC=C42
Herb Alias Names
Girinimbine23095-44-53,3,5-trimethyl-11H-pyrano[3,2-a]carbazoleNSC 94932WH639V7QSFMLS000863568CHEBI:69926NSC-94932SMR000440762
Minimized Energy
29.89
Molecular Volume
217.46
Molecular Weight
263.334
Molecule Formula
C18H17NO
Num Macro Chains
0
Molecular Formula
C18H17NO
Molecular Formula
C18H17NO
Num Rotatable Bonds
0
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
44.0028
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.06
Admet Ext Hepatotoxic
2.91892
Admet Unknown Alog P98
0
Molecular Surface Area
271.82
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
25.02
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.098
Admet Ext Ppb Applicability#Md
13.3485
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.3859
Admet Ext Ppb Applicability#Mdpvalue
0.001589
Molecular Fractional Polar Surface Area
0.092
Admet Ext Hepatotoxic Applicability#Md
12.6365
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00001