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
- 25516
- Core Entity Id
- 31555
- Source Entity Count
- 1
- Preferred Name
- Malkangunin
- Name En
- Pubchem Id
- 90473155
- Smiles Canonical
- CC1CCC(C2(C13CC(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)CO)O
- Molecular Formula
- C24H32O7
- Molecular Weight
- 432.5130
- Inchikey
- GCFQOAVTRWVJDV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H32O7/c1-14-10-11-18(27)23(13-25)20(30-21(28)16-8-6-5-7-9-16)19(29-15(2)26)17-12-24(14,23)31-22(17,3)4/h5-9,14,17-20,25,27H,10-13H2,1-4H3
- Isomeric Smiles
- CC1CCC(C2(C13CC(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)CO)O
- Cas Id
- 52691-06-2
- Ob Score
- 57.7138
- Mol Logp
- 2.4807
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Malkangunin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Malkangunin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Malkangunin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Malkangunin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
malkangunin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
灯油藤子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DENG YOU TENG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Paniculed Bittersweet Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
灯油藤子DENG YOU TENG ZIPaniculed Bittersweet Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
52691-06-2
Herb
HBIN034311
Tcmid
13414
Tcmsp
MOL005360
Sym Map
SMIT00602
Pub Chem
90473155
Tcmbank
TCMBANKIN016720TCMBANKIN052301
Etcm Ingredient
Malkangunin
Itcmdb Generated
ITX-INGREDIENT-FADD17831450
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H32O7/c1-14-10-11-18(27)23(13-25)20(30-21(28)16-8-6-5-7-9-16)19(29-15(2)26)17-12-24(14,23)31-22(17,3)4/h5-9,14,17-20,25,27H,10-13H2,1-4H3
Mol Wt
432.5130000000003
Cas Id
52691-06-2
Smiles
CC1CCC(C2(C13CC(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)CO)O
Mol Log P
2.480700000000001
Version
v1,v2
In Ch Ikey
GCFQOAVTRWVJDV-UHFFFAOYSA-N
Ob Score
57.7138438457.71384457.714
Suppress
0
Tcm Name
灯油藤子
Tcm Name2
DENG YOU TENG ZI
Mol2 Path
/TCM_database/2003_3d_all/5148.mol2
Reference
1235, 1521
Num Hdonors
2
Tcm Name En
Paniculed Bittersweet Seed
Drug Likeness
0.705
Num Hacceptors
7
Isomeric Smiles
CC1CCC(C2(C13CC(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)CO)O
Molecule Weight
432.56
Canonical Smiles
CC1CCC(C2(C13CC(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)CO)O
Molecular Weight
432.210
Molecular Weight
432.51
Molecule Formula
C24H32O7
Molecular Formula
C24H32O7
Molecular Formula
C24H32O7
Molecular Formula
C24H32O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.095
Quantitative Estimate Of Drug Likeness（Qed）
0.705