Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25361
- Core Entity Id
- 31383
- Source Entity Count
- 1
- Preferred Name
- Macrospegatrine
- Name En
- Pubchem Id
- 102155616
- Smiles Canonical
- CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=C4C6=C(C=C5)OC7C(C6C)C8CC9C1=C(CC(C8C(=C)O7)N9)C2=CC=CC=C2N1)CO)C
- Molecular Formula
- C40H45N4O3+
- Molecular Weight
- 629.8250
- Inchikey
- PYPRVISVQWHLLM-DENHBWNVSA-N
- Inchi
- InChI=1S/C40H45N4O3/c1-5-20-16-44(4)31-15-25-37-28(43-39(25)32(44)14-22(20)26(31)17-45)10-11-33-35(37)18(2)34-24-13-30-38-23(21-8-6-7-9-27(21)42-38)12-29(41-30)36(24)19(3)46-40(34)47-33/h5-11,18,22,24,26,29-32,34,36,40-43,45H,3,12-17H2,1-2,4H3/q+1/b20-5+
- Isomeric Smiles
- C/C=C/1\C[N+]2(C3CC1C(C2CC4=C3NC5=C4C6=C(C=C5)OC7C(C6C)C8CC9C1=C(CC(C8C(=C)O7)N9)C2=CC=CC=C2N1)CO)C
- Cas Id
- Ob Score
- Mol Logp
- 6.5237
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.1430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Macrospegatrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macrospegatrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Macrospegatrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Macrospegatrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
macrospegatrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
113728-54-4
Role
alias
Source
TCMBank
Preferred
No
Name
113728-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
113728-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
18-Normacralstonidinium, 1,1',4-tridemethyl-4',21-dimethyl-17-methylene-, (4'alpha,15beta,16beta,21beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
18-Normacralstonidinium, 1,1',4-tridemethyl-4',21-dimethyl-17-methylene-, (4'alpha,15beta,16beta,21beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
18-Normacralstonidinium, 1,1',4-tridemethyl-4',21-dimethyl-17-methylene-, (4'alpha,15beta,16beta,21beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Macrospegatrine
Role
alias
Source
TCMBank
Preferred
No
Name
[(16Z)-16-ethylidene-14,24-dimethyl-3-methylidene-4,6-dioxa-11,30,39-triaza-14-azoniaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
[(16Z)-16-ethylidene-14,24-dimethyl-3-methylidene-4,6-dioxa-11,30,39-triaza-14-azoniaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
113728-54-418-Normacralstonidinium, 1,1',4-tridemethyl-4',21-dimethyl-17-methylene-, (4'alpha,15beta,16beta,21beta)-[(16Z)-16-ethylidene-14,24-dimethyl-3-methylidene-4,6-dioxa-11,30,39-triaza-14-azoniaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034139
Tcmid
13318
Sym Map
SMIT16400
Tcm Id
2613
Pub Chem
1021556166443913
Tcmbank
TCMBANKIN021103
Etcm Ingredient
Macrospegatrine
Itcmdb Generated
ITX-INGREDIENT-E8A9424D695D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H45N4O3/c1-5-20-16-44(4)31-15-25-37-28(43-39(25)32(44)14-22(20)26(31)17-45)10-11-33-35(37)18(2)34-24-13-30-38-23(21-8-6-7-9-27(21)42-38)12-29(41-30)36(24)19(3)46-40(34)47-33/h5-11,18,22,24,26,29-32,34,36,40-43,45H,3,12-17H2,1-2,4H3/q+1/b20-5+
Mol Wt
629.8250000000003
Smiles
CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=C4C6=C(C=C5)OC7C(C6C)C8CC9C1=C(CC(C8C(=C)O7)N9)C2=CC=CC=C2N1)CO)C
Mol Log P
6.523700000000006
Version
v1,v2
In Ch Ikey
PYPRVISVQWHLLM-DENHBWNVSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.143
Num Hacceptors
4
Isomeric Smiles
C/C=C/1\C[N+]2(C3CC1C(C2CC4=C3NC5=C4C6=C(C=C5)OC7C(C6C)C8CC9C1=C(CC(C8C(=C)O7)N9)C2=CC=CC=C2N1)CO)C
Canonical Smiles
CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=C4C6=C(C=C5)OC7C(C6C)C8CC9C1=C(CC(C8C(=C)O7)N9)C2=CC=CC=C2N1)CO)C
Herb Alias Names
113728-54-4[(16Z)-16-ethylidene-14,24-dimethyl-3-methylidene-4,6-dioxa-11,30,39-triaza-14-azoniaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol18-Normacralstonidinium, 1,1',4-tridemethyl-4',21-dimethyl-17-methylene-, (4'alpha,15beta,16beta,21beta)-
Molecular Weight
629.350
Molecular Weight
629.8 g/mol
Molecular Formula
C40H45N4O3+
Molecular Formula
C40H45N4O3+
Molecular Formula
C40H45N4O3+
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.997
Quantitative Estimate Of Drug Likeness（Qed）
0.143