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
- 35410
- Core Entity Id
- 42547
- Source Entity Count
- 1
- Preferred Name
- Toxiferine i
- Name En
- Pubchem Id
- 118701525
- Smiles Canonical
- C[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)C)C1=CC=CC=C16
- Molecular Formula
- C40H46N4O2+2
- Molecular Weight
- 614.8340
- Inchikey
- IIYHWTVUYIYKKG-QQRSFBQTSA-N
- Inchi
- InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1
- Isomeric Smiles
- C[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)C)/[C@@H](C3)/C(=C\CO)/C1)CC2
- Cas Id
- Ob Score
- Mol Logp
- 4.3632
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Toxiferine I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Toxiferine i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Toxiferine i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
toxiferine i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
302-30-7
Role
alias
Source
HERB_v2
Preferred
No
Name
302-30-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
9M7D9K3OJI
Role
alias
Source
HERB_v2
Preferred
No
Name
9M7D9K3OJI
Role
alias
Source
itcmdb_public
Preferred
No
Name
C-Toxiferine I
Role
alias
Source
HERB_v2
Preferred
No
Name
C-Toxiferine I
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9644
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9644
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3132546
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3132546
Role
alias
Source
itcmdb_public
Preferred
No
Name
TOXIFERINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
TOXIFERINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Toxiferine I, 2,2',16,16'-tetradehydro-16,16',17,17'-tetrahydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Toxiferine I, 2,2',16,16'-tetradehydro-16,16',17,17'-tetrahydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9M7D9K3OJI
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9M7D9K3OJI
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol302-30-79M7D9K3OJIC-Toxiferine ICHEBI:9644SCHEMBL3132546TOXIFERINEToxiferine I, 2,2',16,16'-tetradehydro-16,16',17,17'-tetrahydro-UNII-9M7D9K3OJI
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046601
Tcmid
21469
Tcm Id
25023447
Pub Chem
1187015255281411
Tcmbank
TCMBANKIN014493
Etcm Ingredient
Toxiferine I
Itcmdb Generated
ITX-INGREDIENT-BEEC811F2888
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1
Mol Wt
614.8340000000001
Smiles
C[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)C)C1=CC=CC=C16
Mol Log P
4.363200000000004
In Ch Ikey
IIYHWTVUYIYKKG-QQRSFBQTSA-N
Num Hdonors
2
Drug Likeness
0.39
Num Hacceptors
4
Isomeric Smiles
C[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)C)/[C@@H](C3)/C(=C\CO)/C1)CC2
Canonical Smiles
C[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)C)C1=CC=CC=C16
Herb Alias Names
TOXIFERINE302-30-79M7D9K3OJICHEBI:9644Toxiferine I, 2,2',16,16'-tetradehydro-16,16',17,17'-tetrahydro-(2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanolC-Toxiferine IUNII-9M7D9K3OJISCHEMBL3132546
Molecular Weight
614.360
Molecular Weight
614.8 g/mol
Molecular Formula
C40H46N4O2+2
Molecular Formula
C40H46N4O2+2
Molecular Formula
C40H46N4O2+2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.994
Quantitative Estimate Of Drug Likeness（Qed）
0.390