Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37503
- Core Entity Id
- 56368
- Source Entity Count
- 1
- Preferred Name
- 10-methoxyaffinisine
- Name En
- Pubchem Id
- 100983077
- Smiles Canonical
- CC=C1CN2C3CC1C(C2CC4=C3N(C5=C4C=C(C=C5)OC)C)CO
- Molecular Formula
- C21H26N2O2
- Molecular Weight
- 338.4510
- Inchikey
- QWVWSERSLAJTNG-ZIOVFWFMSA-N
- Inchi
- InChI=1S/C21H26N2O2/c1-4-12-10-23-19-9-16-15-7-13(25-3)5-6-18(15)22(2)21(16)20(23)8-14(12)17(19)11-24/h4-7,14,17,19-20,24H,8-11H2,1-3H3/b12-4+/t14-,17-,19+,20+/m1/s1
- Isomeric Smiles
- C/C=C/1\CN2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3N(C5=C4C=C(C=C5)OC)C)CO
- Cas Id
- Ob Score
- Mol Logp
- 3.0430
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-Methoxyaffinisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-Methoxyaffinisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-methoxyaffinisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-methoxyaffinisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
大叶糖胶树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE TANG JIAO SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Deviltree Alstonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
[(1S,12S,13R,14S,15Z)-15-Ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,12S,13R,14S,15Z)-15-Ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大叶糖胶树DA YE TANG JIAO SHUDeviltree Alstonia[(1S,12S,13R,14S,15Z)-15-Ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000161
Npass
NPC224932
Tcmid
13830
Pub Chem
10098307712067338
Tcmbank
TCMBANKIN039503
Etcm Ingredient
10-Methoxyaffinisine
Itcmdb Generated
ITX-INGREDIENT-FFBA85AB5483
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26N2O2/c1-4-12-10-23-19-9-16-15-7-13(25-3)5-6-18(15)22(2)21(16)20(23)8-14(12)17(19)11-24/h4-7,14,17,19-20,24H,8-11H2,1-3H3/b12-4+/t14-,17-,19+,20+/m1/s1
Mol Wt
338.4510000000001
Mol Log P
3.043000000000001
In Ch Ikey
QWVWSERSLAJTNG-ZIOVFWFMSA-N
Tcm Name
大叶糖胶树
Tcm Name2
DA YE TANG JIAO SHU
Mol2 Path
/TCM_database/2007_3d_all/13837.mol2
Reference
2320
Num Hdonors
1
Tcm Name En
Deviltree Alstonia
Drug Likeness
0.855
Num Hacceptors
4
Isomeric Smiles
C/C=C/1\CN2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3N(C5=C4C=C(C=C5)OC)C)CO
Canonical Smiles
CC=C1CN2C3CC1C(C2CC4=C3N(C5=C4C=C(C=C5)OC)C)CO
Herb Alias Names
[(1S,12S,13R,14S,15Z)-15-Ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
Molecular Weight
338.200
Molecular Weight
338.4 g/mol
Molecular Formula
C21H26N2O2
Molecular Formula
C21H26N2O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.988
Quantitative Estimate Of Drug Likeness（Qed）
0.855