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: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22746
- Core Entity Id
- 28466
- Source Entity Count
- 1
- Preferred Name
- Isomahanimbine
- Name En
- Pubchem Id
- 4072580
- Smiles Canonical
- CC(C)=CCC[C@]1(C)C=Cc2c(ccc3c2[nH]c2ccc(C)cc23)O1
- Molecular Formula
- C23H25NO
- Molecular Weight
- 331.4590
- Inchikey
- YZBKHDJPIAYXQH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H25NO/c1-15(2)6-5-12-23(4)13-11-18-21(25-23)10-8-17-19-14-16(3)7-9-20(19)24-22(17)18/h6-11,13-14,24H,5,12H2,1-4H3
- Isomeric Smiles
- CC1=CC2=C(C=C1)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.5402
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5410
- Polar Surface Area
- 25.0200
- Molecular Volume
- 291.2000
- Alogp
- 6.4900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isomahanimbine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isomahanimbine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isomahanimbine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomahanimbine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isomahanimbine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Mahanimbicine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Mahanimbicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-3,8-Dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-3,8-Dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
26871-46-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
26871-46-5
Role
alias
Source
HERB_v2
Preferred
No
Name
28305-78-4
Role
alias
Source
HERB_v2
Preferred
No
Name
28305-78-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:179459
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:179459
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2323762
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2323762
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901317689
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901317689
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Mahanimbicine(-)-3,8-Dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazole26871-46-528305-78-43,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazoleCHEBI:179459CHEMBL2323762DTXSID901317689
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030915HBIN034260
Npass
NPC70259
Tcmid
1151731476
Sym Map
SMIT24697
Pub Chem
4072580
Tcmbank
TCMBANKIN053672TCMBANKIN059946
Etcm Ingredient
Isomahanimbine
Itcmdb Generated
ITX-INGREDIENT-3BED5BC34153ITX-INGREDIENT-3C101B53ED9EITX-INGREDIENT-3CD8BBDC75C3
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00385
Jx
1.72172
Jy
1.7568
Bic
0.76572
Cic
0.63999
Phi
3.80757
Sic
0.86218
Log D
6.49
Sc 0
25
Sc 1
28
Sc 2
42
Type
Other ingredients
Alog P
6.49
Chi 0
17.6041
Chi 1
11.9501
Chi 2
11.7464
In Ch I
InChI=1S/C23H25NO/c1-15(2)6-5-12-23(4)13-11-18-21(25-23)10-8-17-19-14-16(3)7-9-20(19)24-22(17)18/h6-11,13-14,24H,5,12H2,1-4H3
Mol Wt
331.4590000000001
Pmi X
69.2006
Energy
64.93
Sc 3 C
12
Sc 3 P
56
Smiles
c1(C([H])([H])[H])c([H])c(c(c([H])c([H])c(O[C@@](C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])(C([H])([H])[H])C([H])=C2[H])c23)c3n4[H])c4c([H])c1[H]
Zagreb
140
Chi 3 C
2.50136
Chi 3 P
9.40934
Chi V 0
15.4413
Chi V 1
9.01812
Chi V 2
7.64218
Kappa 1
18.3673
Kappa 2
7.19727
Kappa 3
3.70408
Mol Log P
6.540220000000004
Sc 3 Ch
0
Version
v2
Alog P Mr
106.631
Chi 3 Ch
0
Dipole X
0.59744
Dipole Y
0.02112
Dipole Z
0.34872
Iac Mean
1.24108
In Ch Ikey
YZBKHDJPIAYXQH-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
小叶九里香
Admet Bbb
1.473
Chi V 3 C
1.41508
Chi V 3 P
5.06941
Es Sum D O
0
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
1
Hbd Count
1
Iac Total
62.0545
Jurs Rasa
0.94497
Jurs Rncg
0.24795
Jurs Rncs
2.28475
Jurs Rpcg
0.33962
Jurs Rpcs
0
Jurs Rpsa
0.05502
Jurs Sasa
561.018
Jurs Tasa
530.15
Jurs Tpsa
30.8677
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
94.1194
Shadow Xz
68.5852
Shadow Yz
27.6626
Shadow Nu
3.23212
Tcm Name2
XIAO YE JIU LI XIANG
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/4454.mol2
Reference
11
Chi V 3 Ch
0
Dipole Mag
0.69209
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
6.392
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1648
Kappa 2 Am
5.88866
Kappa 3 Am
2.91396
Num Hdonors
1
Num Chains
4
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
10.861
Es Sum Aa Nh
3.578
Es Sum Aaa C
4.89
Es Sum Aas C
3.411
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.719
Es Sum Dss C
1.36
Es Sum S Ch3
8.591
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-494.356
Jurs Dpsa 3
31.7413
Jurs Fnsa 1
0.94058
Jurs Fnsa 2
-1.27116
Jurs Fnsa 3
-0.0548
Jurs Fpsa 1
0.05941
Jurs Fpsa 2
0.01587
Jurs Fpsa 3
0.00178
Jurs Pnsa 1
527.687
Jurs Pnsa 2
-713.142
Jurs Pnsa 3
-30.7419
Jurs Ppsa 1
33.3306
Jurs Ppsa 3
0.9994
Jurs Wnsa 1
296.042
Jurs Wnsa 2
-400.085
Jurs Wnsa 3
-17.2467
Jurs Wpsa 1
18.6991
Jurs Wpsa 3
0.56068
Num Pi Bonds
0
Tcm Name En
Littleleaf 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
2.018
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.241
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
6.491
Admet Ext Ppb
5.76212
Drug Likeness
0.541
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
3
Es Count Dss C
1
Es Count S Ch3
4
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
25
Num Ring Bonds
20
Organic Count
25
Rad Of Gyration
4.3001
Shadow Xyfrac
0.66905
Shadow Xzfrac
0.58788
Shadow Yzfrac
0.63557
Strain Energy
34.87
Es Count Ss Ch2
2
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
331.194
Molecular Sasa
557.02
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4184
Shadow Ylength
7.24442
Shadow Zlength
6.00792
Admet Bbb Level
0
Isomeric Smiles
CC1=CC2=C(C=C1)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C
Molecular Savol
486.611
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.814193
Admet Solubility
-8.144
Canonical Smiles
CC1=CC2=C(C=C1)NC3=C2C=CC4=C3C=CC(O4)(C)CCC=C(C)C
Herb Alias Names
(+)-Mahanimbicine26871-46-5(-)-3,8-Dimethyl-3-(4-methylpent-3-en-1-yl)-3,11-dihydropyrano[3,2-a]carbazole3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazoleMahanimbicine28305-78-4CHEMBL2323762CHEBI:179459DTXSID901317689
Minimized Energy
30.06
Molecular Weight
331.190
Molecular Volume
291.2
Molecular Weight
331.451
Num Macro Chains
0
Molecular Formula
C23H25NO
Molecular Formula
C23H25NO
Molecular Formula
C23H25NO
Num Rotatable Bonds
3
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
44.0028
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-8.019
Admet Ext Hepatotoxic
-4.66221
Admet Unknown Alog P98
0
Molecular Surface Area
358.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
0
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
0.078
Admet Ext Ppb Applicability#Md
14.8816
Fda Maximum Daily Dose (Fdamdd)
0.878
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
21.726
Admet Ext Ppb Applicability#Mdpvalue
0.000001
Molecular Fractional Polar Surface Area
0.069
Admet Ext Hepatotoxic Applicability#Md
14.7099
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.541