Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26418
- Core Entity Id
- 32554
- Source Entity Count
- 1
- Preferred Name
- Micranoicacid b
- Name En
- Pubchem Id
- 11759710
- Smiles Canonical
- CC(=C)C1CCC2C3(CCC(=O)C3(CCC24C1(C4)CCC(=O)O)C)C
- Molecular Formula
- C22H32O3
- Molecular Weight
- 344.4950
- Inchikey
- YMWZSNQZURFZMX-RHSMJXSCSA-N
- Inchi
- InChI=1S/C22H32O3/c1-14(2)15-5-6-16-19(3)9-7-17(23)20(19,4)11-12-22(16)13-21(15,22)10-8-18(24)25/h15-16H,1,5-13H2,2-4H3,(H,24,25)/t15-,16-,19-,20+,21+,22-/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@H]2[C@@]3(CCC(=O)[C@]3(CC[C@@]24[C@@]1(C4)CCC(=O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.9993
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Micranoic acid B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Micranoicacid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Micranoicacid b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
笑话五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO HUA WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallflower Magnoliavine*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,3aR,4aS,6aS,9aS,9bS)-Decahydro-6a,9a-dimethyl-3-(1-methylethenyl)-7-oxo-1H-cyclopenta[a]cyclopropa[e]naphthalene-3a(4H)-propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aR,4aS,6aS,9aS,9bS)-Decahydro-6a,9a-dimethyl-3-(1-methylethenyl)-7-oxo-1H-cyclopenta[a]cyclopropa[e]naphthalene-3a(4H)-propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
659738-09-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
659738-09-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1669432
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1669432
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701101379
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701101379
Role
alias
Source
HERB_v2
Preferred
No
Name
Micranoic Acid B
Role
alias
Source
HERB_v2
Preferred
No
Name
Micranoic Acid B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Micranoic acid B笑话五味子XIAO HUA WU WEI ZISmallflower Magnoliavine*(3S,3aR,4aS,6aS,9aS,9bS)-Decahydro-6a,9a-dimethyl-3-(1-methylethenyl)-7-oxo-1H-cyclopenta[a]cyclopropa[e]naphthalene-3a(4H)-propanoic acid659738-09-7CHEMBL1669432DTXSID701101379
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035502
Npass
NPC20466
Tcmid
14826
Pub Chem
11759710
Tcmbank
TCMBANKIN020579TCMBANKIN023658
Itcmdb Generated
ITX-INGREDIENT-5B826F26DF19
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O3/c1-14(2)15-5-6-16-19(3)9-7-17(23)20(19,4)11-12-22(16)13-21(15,22)10-8-18(24)25/h15-16H,1,5-13H2,2-4H3,(H,24,25)/t15-,16-,19-,20+,21+,22-/m0/s1
Mol Wt
344.4950000000001
Smiles
CC(=C)C1CCC2C3(CCC(=O)C3(CCC24C1(C4)CCC(=O)O)C)C
Mol Log P
4.999300000000004
In Ch Ikey
YMWZSNQZURFZMX-RHSMJXSCSA-N
Tcm Name
笑话五味子
Tcm Name2
XIAO HUA WU WEI ZI
Mol2 Path
/TCM_database/2007_3d_all/14834.mol2
Reference
4389
Num Hdonors
1
Tcm Name En
Smallflower Magnoliavine*
Drug Likeness
0.73
Num Hacceptors
2
Isomeric Smiles
CC(=C)[C@@H]1CC[C@H]2[C@@]3(CCC(=O)[C@]3(CC[C@@]24[C@@]1(C4)CCC(=O)O)C)C
Canonical Smiles
CC(=C)C1CCC2C3(CCC(=O)C3(CCC24C1(C4)CCC(=O)O)C)C
Herb Alias Names
Micranoic Acid BCHEMBL1669432DTXSID701101379659738-09-7(3S,3aR,4aS,6aS,9aS,9bS)-Decahydro-6a,9a-dimethyl-3-(1-methylethenyl)-7-oxo-1H-cyclopenta[a]cyclopropa[e]naphthalene-3a(4H)-propanoic acid
Molecular Weight
344.5 g/mol
Molecular Formula
C22H32O3
Molecular Formula
C22H32O3
Num Rotatable Bonds
4