Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Experiment: 1Herb: 12Ingredient: 1Reference: 2Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33695
- Core Entity Id
- 40649
- Source Entity Count
- 1
- Preferred Name
- Spermine
- Name En
- Pubchem Id
- 1103
- Smiles Canonical
- NCCCNCCCCCCCNCCCN
- Molecular Formula
- C10H26N4
- Molecular Weight
- 202.3460
- Inchikey
- PFNFFQXMRSDOHW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
- Isomeric Smiles
- C(CCNCCCN)CNCCCN
- Cas Id
- Ob Score
- Mol Logp
- -0.3566
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.3450
- Polar Surface Area
- 76.0900
- Molecular Volume
- 227.0600
- Alogp
- -0.1360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spermine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spermine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spermine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Spermine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spermine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
燕麦;麦芽;菊芋;人参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN MAI;MAI YA;JU YU;REN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oat;BarIey Germinating Fruit;Jerusalem Artichoke;Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4,9-Diaza-1,12-dodecanediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,9-Diaza-1,12-dodecanediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
71-44-3
Role
alias
Source
HERB_v2
Preferred
No
Name
71-44-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diaminopropyltetramethylenediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diaminopropyltetramethylenediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N'-Bis(3-aminopropyl)-1,4-butanediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N'-Bis(3-aminopropyl)-1,4-butanediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Spermin
Role
alias
Source
HERB_v2
Preferred
No
Name
Spermin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spermine, puriss
Role
alias
Source
HERB_v2
Preferred
No
Name
Spermine, puriss
Role
alias
Source
itcmdb_public
Preferred
No
Name
gerontine
Role
alias
Source
HERB_v2
Preferred
No
Name
gerontine
Role
alias
Source
itcmdb_public
Preferred
No
Name
musculamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
musculamine
Role
alias
Source
HERB_v2
Preferred
No
Name
neuridine
Role
alias
Source
HERB_v2
Preferred
No
Name
neuridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SPM
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spm
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,4-Bis(aminopropyl) butanediamine
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Butanediamine, N,N'-bis(3-aminopropyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Diaminobutane, N,N'-bis(3-aminopropyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
115-04-8
Role
alias
Source
TCMBank
Preferred
No
Name
3-aminopropyl-[4-(3-aminopropylamino)butyl]amine
Role
alias
Source
TCMBank
Preferred
No
Name
306-67-2 (TETRAHYDROCHLORIDE)
Role
alias
Source
TCMBank
Preferred
No
Name
4,9-Diazadodecamethylenediamine
Role
alias
Source
TCMBank
Preferred
No
Name
4,9-Diazadodecane-1,12-diamine
Role
alias
Source
TCMBank
Preferred
No
Name
4-04-00-01301 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
71-44-3 (FREE BASE)
Role
alias
Source
TCMBank
Preferred
No
Name
85588_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-26633
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS005222
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001086
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1750791
Role
alias
Source
TCMBank
Preferred
No
Name
Biomol-NT_000213
Role
alias
Source
TCMBank
Preferred
No
Name
C00750
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15746
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-754-2
Role
alias
Source
TCMBank
Preferred
No
Name
HSCI1_000212
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-S-2876
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_001077
Role
alias
Source
TCMBank
Preferred
No
Name
N,N'-Bis(3-aminopropyl)-1,4-butane-diamine
Role
alias
Source
TCMBank
Preferred
No
Name
N,N'-Bis(3-aminopropyl)-1,4-diaminobutane
Role
alias
Source
TCMBank
Preferred
No
Name
N,N'-bis(3-aminopropyl)butane-1,4-diamine
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015941-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024902-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024902-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_035280
Role
alias
Source
TCMBank
Preferred
No
Name
NCIMech_000206
Role
alias
Source
TCMBank
Preferred
No
Name
NSC268508
Role
alias
Source
TCMBank
Preferred
No
Name
NSC268508 (FREE BASE)
Role
alias
Source
TCMBank
Preferred
No
Name
NSC69852 (TETRAHYDROCHLORIDE)
Role
alias
Source
TCMBank
Preferred
No
Name
S3256_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
S4264_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
SPERMINE
Role
alias
Source
TCMBank
Preferred
No
Name
Spermine dihydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Tocris-0958
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: Z3M4M3Z
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
燕麦;麦芽;菊芋;人参YAN MAI;MAI YA;JU YU;REN SHENOat;BarIey Germinating Fruit;Jerusalem Artichoke;Ginseng4,9-Diaza-1,12-dodecanediamine71-44-3DiaminopropyltetramethylenediamineN,N'-Bis(3-aminopropyl)-1,4-butanediamineSperminSpermine, purissgerontinemusculamineneuridineSPM1,4-Bis(aminopropyl) butanediamine1,4-Butanediamine, N,N'-bis(3-aminopropyl)-1,4-Diaminobutane, N,N'-bis(3-aminopropyl)-115-04-83-aminopropyl-[4-(3-aminopropylamino)butyl]amine306-67-2 (TETRAHYDROCHLORIDE)4,9-Diazadodecamethylenediamine4,9-Diazadodecane-1,12-diamine4-04-00-01301 (Beilstein Handbook Reference)71-44-3 (FREE BASE)85588_FLUKAAI3-26633AIDS005222BPBio1_001086BRN 1750791Biomol-NT_000213C00750CHEBI:15746EINECS 200-754-2HSCI1_000212Lopac-S-2876Lopac0_001077N,N'-Bis(3-aminopropyl)-1,4-butane-diamineN,N'-Bis(3-aminopropyl)-1,4-diaminobutaneN,N'-bis(3-aminopropyl)butane-1,4-diamineNCGC00015941-01NCGC00024902-01NCGC00024902-03NCI60_035280NCIMech_000206NSC268508NSC268508 (FREE BASE)NSC69852 (TETRAHYDROCHLORIDE)S3256_SIGMAS4264_SIGMASpermine dihydrateTocris-0958WLN: Z3M4M3Z
Cross References
Trusted external identifiers retained for this final record.
Cas
115-04-8
Hit
C0413
Herb
HBIN044494HBIN044635
Npass
NPC95589
Tcmid
20131
Tcmsp
MOL005850
Sym Map
SMIT17771SMIT07549
Pub Chem
1103
Tcmbank
TCMBANKIN052088TCMBANKIN057977
Etcm Ingredient
Spermine
Itcmdb Generated
ITX-INGREDIENT-2732CDC38045ITX-INGREDIENT-6C5EF4183098
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.02242
Jx
2.78105
Jy
2.86501
Bic
0.2556
Cic
3.06504
Phi
15.6909
Sic
0.25013
Log D
-4.049
Sc 0
17
Sc 1
16
Sc 2
15
Type
Other ingredients
Alog P
-0.136
Chi 0
12.6066
Chi 1
8.41421
Chi 2
5.59619
In Ch I
InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
Mol Wt
202.346
Pmi X
7.19181
Energy
0.28
Sc 3 C
0
Sc 3 P
14
Smiles
N([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
Zagreb
62
Chi 3 C
0
Chi 3 P
3.7071
Chi V 0
11.3471
Chi V 1
7.23071
Chi V 2
4.55222
Kappa 1
17
Kappa 2
16
Kappa 3
16
Mol Log P
-0.3565999999999975
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.36
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
1.20438
In Ch Ikey
PFNFFQXMRSDOHW-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
燕麦;麦芽;菊芋;人参
Admet Bbb
-1.441
Chi V 3 C
0
Chi V 3 P
2.82246
Es Sum D O
0
Es Sum T N
0
E Adj Equ
133.433
E Adj Mag
147.207
Hba Count
0
Hbd Count
4
Iac Total
59.0151
Jurs Rasa
0.71103
Jurs Rncg
0.20408
Jurs Rncs
11.6504
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.28896
Jurs Sasa
530.585
Jurs Tasa
377.264
Jurs Tpsa
153.321
Num Atoms
17
Num Bonds
16
Num Rings
0
Shadow Xy
80.0164
Shadow Xz
66.2337
Shadow Yz
11.1273
Shadow Nu
6.7211
Tcm Name2
YAN MAI;MAI YA;JU YU;REN SHEN
V Adj Equ
145.108
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/7848.mol2
Reference
658, 5508
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.84
Kappa 2 Am
15.84
Kappa 3 Am
15.84
Num Hdonors
4
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
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
10.829
Es Sum S Nh3
0
Es Sum Ss Nh
6.814
Es Sum Sss N
0
Jurs Dpsa 1
-530.585
Jurs Dpsa 3
59.1539
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.61878
Jurs Fnsa 3
-0.11149
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
530.585
Jurs Pnsa 2
-858.897
Jurs Pnsa 3
-59.1539
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
281.521
Jurs Wnsa 2
-455.718
Jurs Wnsa 3
-31.3862
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Oat;BarIey Germinating Fruit;Jerusalem Artichoke;Ginseng
Admet Psa 2 D
78.7
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
14.855
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
4
Num H Donors
4
Admet Alog P98
-0.136
Admet Ext Ppb
-6.13565
Drug Likeness
0.345
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
2
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
0
Organic Count
17
Rad Of Gyration
5.62123
Shadow Xyfrac
0.78563
Shadow Xzfrac
0.85217
Shadow Yzfrac
0.73429
Strain Energy
1.5
Es Count Ss Ch2
13
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
244.263
Molecular Sasa
545.062
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.8558
Shadow Ylength
4.45618
Shadow Zlength
3.40059
Admet Bbb Level
3
Isomeric Smiles
C(CCNCCCN)CNCCCN
Molecular Savol
459.084
Molecule Weight
202.4
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.11895
Admet Solubility
-0.145
Canonical Smiles
C(CCNCCCN)CNCCCN
Herb Alias Names
71-44-3musculamineneuridinegerontineSpermin4,9-Diaza-1,12-dodecanediamineN,N'-Bis(3-aminopropyl)-1,4-butanediamineSpermine, purissDiaminopropyltetramethylenediamine
Minimized Energy
-1.22
Molecular Weight
202.220
Molecular Volume
227.06
Molecular Weight
244.42
Num Macro Chains
0
Molecular Formula
C10H26N4
Molecular Formula
C13H32N4
Molecular Formula
C10H26N4
Num Rotatable Bonds
11
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
14
Molecular Polar Sasa
151.889
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.191
Admet Ext Hepatotoxic
-3.20042
Admet Unknown Alog P98
0
Molecular Surface Area
315.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
76.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.278
Admet Ext Ppb Applicability#Md
11.3505
Fda Maximum Daily Dose (Fdamdd)
0.140
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.1094
Admet Ext Ppb Applicability#Mdpvalue
0.312652
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
7.69812
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.947547
Quantitative Estimate Of Drug Likeness（Qed）
0.345