Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25726
- Core Entity Id
- 31791
- Source Entity Count
- 1
- Preferred Name
- Mavacurine
- Name En
- Pubchem Id
- 133065700
- Smiles Canonical
- CC=C1C[N+]2(CCC3=C4C2CC1C(N4C5=CC=CC=C35)CO)C
- Molecular Formula
- C19H25N2O+
- Molecular Weight
- 297.4220
- Inchikey
- BQHOKJBZVDSPOU-HEYYMPOYSA-N
- Inchi
- InChI=1S/C19H25N2O/c1-2-12-10-21-8-7-14-13-5-3-4-6-16(13)20-19(14)17(21)9-15(12)18(21)11-22/h2-6,14-15,17-20,22H,7-11H2,1H3/q+1/b12-2-/t14?,15-,17?,18+,19+,21?/m1/s1
- Isomeric Smiles
- C/C=C\1/C[N+]23CCC4[C@@H](C2C[C@H]1[C@@H]3CO)NC5=CC=CC=C45
- Cas Id
- Ob Score
- Mol Logp
- 2.4941
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mavacurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mavacurine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mavacurine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mavacurine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mavacurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((11R,13Z,14R,16R,18S)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo(12.3.1.02,7.08,17.011,16)octadeca-2,4,6,8(17)-tetraen-18-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,16-Cyclocorynanium, 19,20-didehydro-17-hydroxy-4-methyl-, (19E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,16-Cyclocorynanium, 19,20-didehydro-17-hydroxy-4-methyl-, (19E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
19E,20-Didehydro-17-hydroxy-4-methyl-1,16-cyclocorynanium
Role
alias
Source
HERB_v2
Preferred
No
Name
19E,20-Didehydro-17-hydroxy-4-methyl-1,16-cyclocorynanium
Role
alias
Source
itcmdb_public
Preferred
No
Name
6801-19-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
6801-19-0
Role
alias
Source
HERB_v2
Preferred
No
Name
[(11R,13Z,14R,16R,18S)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraen-18-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((11R,13Z,14R,16R,18S)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo(12.3.1.02,7.08,17.011,16)octadeca-2,4,6,8(17)-tetraen-18-yl)methanol1,16-Cyclocorynanium, 19,20-didehydro-17-hydroxy-4-methyl-, (19E)-19E,20-Didehydro-17-hydroxy-4-methyl-1,16-cyclocorynanium6801-19-0[(11R,13Z,14R,16R,18S)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraen-18-yl]methanol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034570
Npass
NPC209726
Tcmid
13608
Sym Map
SMIT16443
Pub Chem
133065700
Tcmbank
TCMBANKIN011896
Etcm Ingredient
Mavacurine
Itcmdb Generated
ITX-INGREDIENT-556CC5BA7BE5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H25N2O/c1-2-12-10-21-8-7-14-13-5-3-4-6-16(13)20-19(14)17(21)9-15(12)18(21)11-22/h2-6,14-15,17-20,22H,7-11H2,1H3/q+1/b12-2-/t14?,15-,17?,18+,19+,21?/m1/s1
Mol Wt
297.422
Smiles
CC=C1C[N+]2(CCC3=C4C2CC1C(N4C5=CC=CC=C35)CO)C
Mol Log P
2.4941
Version
v1,v2
In Ch Ikey
BQHOKJBZVDSPOU-HEYYMPOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.616
Num Hacceptors
2
Isomeric Smiles
C/C=C\1/C[N+]23CCC4[C@@H](C2C[C@H]1[C@@H]3CO)NC5=CC=CC=C45
Canonical Smiles
CC=C1C[N+]23CCC4C(C2CC1C3CO)NC5=CC=CC=C45
Herb Alias Names
19E,20-Didehydro-17-hydroxy-4-methyl-1,16-cyclocorynanium1,16-Cyclocorynanium, 19,20-didehydro-17-hydroxy-4-methyl-, (19E)-6801-19-0((11R,13Z,14R,16R,18S)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo(12.3.1.02,7.08,17.011,16)octadeca-2,4,6,8(17)-tetraen-18-yl)methanol[(11R,13Z,14R,16R,18S)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraen-18-yl]methanol
Molecular Weight
309.200
Molecular Formula
C20H25N2O+
Molecular Formula
C19H25N2O+
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.998
Quantitative Estimate Of Drug Likeness（Qed）
0.635