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
- 9758
- Core Entity Id
- 14014
- Source Entity Count
- 1
- Preferred Name
- Agallochin a
- Name En
- Pubchem Id
- 101717756
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1=O)C)CCC(O3)(C)C(CCl)O)C)C
- Molecular Formula
- C20H33ClO3
- Molecular Weight
- 356.9340
- Inchikey
- WUVFQBDFNUJWIH-HFTDLLCNSA-N
- Inchi
- InChI=1S/C20H33ClO3/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)22)7-11-20(5,24-19)16(23)12-21/h13-14,16,23H,6-12H2,1-5H3/t13-,14+,16?,18-,19+,20-/m1/s1
- Isomeric Smiles
- C[C@@]12CCC(=O)C([C@H]1CC[C@]3([C@H]2CC[C@](O3)(C)C(CCl)O)C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3355
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agallochin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agallochin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agallochin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agallochin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014802
Tcmid
684
Pub Chem
101717756
Tcmbank
TCMBANKIN049544
Etcm Ingredient
Agallochin A
Itcmdb Generated
ITX-INGREDIENT-BE57768ADCD5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H33ClO3/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)22)7-11-20(5,24-19)16(23)12-21/h13-14,16,23H,6-12H2,1-5H3/t13-,14+,16?,18-,19+,20-/m1/s1
Mol Wt
356.9340000000001
Smiles
CC1(C2CCC3(C(C2(CCC1=O)C)CCC(O3)(C)C(CCl)O)C)C
Mol Log P
4.335500000000004
In Ch Ikey
WUVFQBDFNUJWIH-HFTDLLCNSA-N
Mol2 Path
/TCM_database/2007_3d_all/00684.mol2
Reference
5114
Num Hdonors
1
Drug Likeness
0.749
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CCC(=O)C([C@H]1CC[C@]3([C@H]2CC[C@](O3)(C)C(CCl)O)C)(C)C
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1=O)C)CCC(O3)(C)C(CCl)O)C)C
Molecular Weight
354.230
Molecular Weight
356.9 g/mol
Molecular Formula
C21H35ClO2
Molecular Formula
C20H33ClO3
Molecular Formula
C20H33ClO3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.537