Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22769
- Core Entity Id
- 28493
- Source Entity Count
- 1
- Preferred Name
- Isomitraphylline
- Name En
- Pubchem Id
- 11726520
- Smiles Canonical
- CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
- Molecular Formula
- C21H24N2O4
- Molecular Weight
- 368.4330
- Inchikey
- JMIAZDVHNCCPDM-NWQITLLVSA-N
- Inchi
- InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
- Cas Id
- Ob Score
- Mol Logp
- 2.0625
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isomitraphylline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomitraphylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isomitraphylline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isomitraphylline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
厚叶钩藤*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU YE GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thickleaf Gambirplant*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4963-01-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4963-01-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Isomitraphylline
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Isomitraphylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ajmalicine oxindole A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ajmalicine oxindole A
Role
alias
Source
HERB_v2
Preferred
No
Name
Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (7alpha,19alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (7alpha,19alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isomitraphyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomitraphyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isomitraphylline (constituent of cat's claw) [DSC]
Role
alias
Source
HERB_v2
Preferred
No
Name
Isomitraphylline (constituent of cat's claw) [DSC]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-XKC69MV51V
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-XKC69MV51V
Role
alias
Source
HERB_v2
Preferred
No
Name
XKC69MV51V
Role
alias
Source
HERB_v2
Preferred
No
Name
XKC69MV51V
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,5aS,6S,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,5aS,6S,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
厚叶钩藤*HOU YE GOU TENGThickleaf Gambirplant*4963-01-37-IsomitraphyllineAjmalicine oxindole AFormosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (7alpha,19alpha)-IsomitraphyllinIsomitraphylline (constituent of cat's claw) [DSC]UNII-XKC69MV51VXKC69MV51Vmethyl (1S,4aS,5aS,6S,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Hit
C0825
Herb
HBIN030947
Npass
NPC205494
Tcmid
11536
Pub Chem
11726520
Tcmbank
TCMBANKIN040807
Etcm Ingredient
Isomitraphylline
Itcmdb Generated
ITX-INGREDIENT-86D40B8B8F06
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21-/m0/s1
Mol Wt
368.433
Mol Log P
2.0625
In Ch Ikey
JMIAZDVHNCCPDM-NWQITLLVSA-N
Tcm Name
厚叶钩藤*
Tcm Name2
HOU YE GOU TENG
Mol2 Path
/TCM_database/2007_3d_all/11539.mol2
Reference
5341
Num Hdonors
1
Tcm Name En
Thickleaf Gambirplant*
Drug Likeness
0.769
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Canonical Smiles
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Herb Alias Names
4963-01-3Ajmalicine oxindole A7-IsomitraphyllineIsomitraphyllinXKC69MV51VUNII-XKC69MV51VFormosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (7alpha,19alpha)-methyl (1S,4aS,5aS,6S,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylateIsomitraphylline (constituent of cat's claw) [DSC]
Molecular Weight
368.170
Molecular Weight
368.4 g/mol
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.913
Quantitative Estimate Of Drug Likeness（Qed）
0.769