Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20
- Core Entity Id
- 209
- Source Entity Count
- 1
- Preferred Name
- Tubotaiwine
- Name En
- Pubchem Id
- 134716702
- Smiles Canonical
- CCC1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC
- Molecular Formula
- C20H24N2O2
- Molecular Weight
- 324.4240
- Inchikey
- RLAKWLFUMAABBE-STJTYLQHSA-N
- Inchi
- InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13-,18+,20+/m0/s1
- Isomeric Smiles
- CC[C@H]1[C@@H]2CCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9110
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
20(S)-Tubotaiwine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
20(S)-Tubotaiwine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20(s)-tubotaiwine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20(s)-tubotaiwine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tubotaiwine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tubotaiwine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tubotaiwine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
象皮木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG PI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Alstonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
20(S)-tubotaiwine
Role
alias
Source
HERB_v2
Preferred
No
Name
20(S)-tubotaiwine
Role
alias
Source
TCMBank
Preferred
No
Name
20(S)-tubotaiwine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6711-69-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6711-69-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762459
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762459
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70515
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70515
Role
alias
Source
HERB_v2
Preferred
No
Name
Condyfolan-16-carboxylic acid, 2,16-didehydro-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Condyfolan-16-carboxylic acid, 2,16-didehydro-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-18348
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-18348
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1115
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1115
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6239856
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6239856
Role
alias
Source
HERB_v2
Preferred
No
Name
Tubotaiwine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tubotaiwine
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,11S,17R,18S)-18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,11S,17R,18S)-18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20(S)-Tubotaiwine象皮木XIANG PI MUCommon Alstonia6711-69-9AKOS040762459CHEBI:70515Condyfolan-16-carboxylic acid, 2,16-didehydro-, methyl esterGLXC-18348HY-N1115SCHEMBL6239856methyl (1S,11S,17R,18S)-18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003514HBIN047329
Npass
NPC248117
Tcmid
220763231535064
Pub Chem
13471670213783720
Tcmbank
TCMBANKIN007286TCMBANKIN045272
Etcm Ingredient
20(S)-Tubotaiwine
Itcmdb Generated
ITX-INGREDIENT-2B8C7E3CFB17
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13-,18+,20+/m0/s1
Mol Wt
324.4240000000001
Smiles
CCC1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC
Mol Log P
2.911
In Ch Ikey
RLAKWLFUMAABBE-STJTYLQHSA-N
Tcm Name
象皮木
Tcm Name2
XIANG PI MU
Mol2 Path
/TCM_database/2007_3d_all/22092.mol2
Reference
5283
Num Hdonors
1
Tcm Name En
Common Alstonia
Drug Likeness
0.85
Num Hacceptors
4
Isomeric Smiles
CC[C@H]1[C@@H]2CCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC
Canonical Smiles
CCC1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC
Herb Alias Names
Tubotaiwine6711-69-9CHEBI:70515methyl (1S,11S,17R,18S)-18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylateCondyfolan-16-carboxylic acid, 2,16-didehydro-, methyl esterSCHEMBL6239856GLXC-18348HY-N1115AKOS040762459
Molecular Weight
324.180
Molecular Weight
324.4 g/mol
Molecular Formula
C20H24N2O2
Molecular Formula
C20H24N2O2
Molecular Formula
C20H24N2O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.786