Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38955
- Core Entity Id
- 69210
- Source Entity Count
- 1
- Preferred Name
- 16-methoxystrychnine
- Name En
- Pubchem Id
- 21723445
- Smiles Canonical
- COC12CC3C4C5CC(=O)N6C4C1(CCN2CC3=CCO5)C7=CC=CC=C76
- Molecular Formula
- C22H24N2O3
- Molecular Weight
- 364.4450
- Inchikey
- BMDMNLBIKSAWCI-FCGMOTLLSA-N
- Inchi
- InChI=1S/C22H24N2O3/c1-26-22-11-14-13-6-9-27-17-10-18(25)24-16-5-3-2-4-15(16)21(22,20(24)19(14)17)7-8-23(22)12-13/h2-6,14,17,19-20H,7-12H2,1H3/t14-,17-,19-,20-,21-,22+/m0/s1
- Isomeric Smiles
- CO[C@]12C[C@@H]3[C@H]4[C@@H]5CC(=O)N6[C@@H]4[C@]1(CCN2CC3=CCO5)C7=CC=CC=C76
- Cas Id
- Ob Score
- Mol Logp
- 2.0666
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16-Methoxystrychnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16-methoxystrychnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
16-methoxystrychnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16-methoxystrychnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4Ar,5aR,8aS,13aS,15aS,15bR)-5a-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4Ar,5aR,8aS,13aS,15aS,15bR)-5a-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5096-72-0
Role
alias
Source
HERB_v2
Preferred
No
Name
5096-72-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040732239
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040732239
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0022649
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0022649
Role
alias
Source
itcmdb_public
Preferred
No
Name
F17692
Role
alias
Source
HERB_v2
Preferred
No
Name
F17692
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2431
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2431
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4Ar,5aR,8aS,13aS,15aS,15bR)-5a-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one5096-72-0AKOS040732239CS-0022649F17692HY-N2431
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001927
Tcmid
14088
Pub Chem
21723445
Tcmbank
TCMBANKIN003753
Etcm Ingredient
16-Methoxystrychnine
Itcmdb Generated
ITX-INGREDIENT-CBF9ABE0190B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24N2O3/c1-26-22-11-14-13-6-9-27-17-10-18(25)24-16-5-3-2-4-15(16)21(22,20(24)19(14)17)7-8-23(22)12-13/h2-6,14,17,19-20H,7-12H2,1H3/t14-,17-,19-,20-,21-,22+/m0/s1
Mol Wt
364.4450000000001
Smiles
COC12CC3C4C5CC(=O)N6C4C1(CCN2CC3=CCO5)C7=CC=CC=C76
Mol Log P
2.0666
In Ch Ikey
BMDMNLBIKSAWCI-FCGMOTLLSA-N
Num Hdonors
0
Drug Likeness
0.716
Num Hacceptors
4
Isomeric Smiles
CO[C@]12C[C@@H]3[C@H]4[C@@H]5CC(=O)N6[C@@H]4[C@]1(CCN2CC3=CCO5)C7=CC=CC=C76
Canonical Smiles
COC12CC3C4C5CC(=O)N6C4C1(CCN2CC3=CCO5)C7=CC=CC=C76
Herb Alias Names
5096-72-0(4Ar,5aR,8aS,13aS,15aS,15bR)-5a-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-oneHY-N2431AKOS040732239CS-0022649F17692
Molecular Weight
364.180
Molecular Weight
364.4 g/mol
Molecular Formula
C22H24N2O3
Molecular Formula
C22H24N2O3
Molecular Formula
C22H24N2O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.716