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
- 16321
- Core Entity Id
- 21312
- Source Entity Count
- 1
- Preferred Name
- Deacetylpseudolaricacid a
- Name En
- Pubchem Id
- 138113899
- Smiles Canonical
- CC1=CCC23CCC(C2(CC1)O)C(OC3=O)(C)C=CC=C(C)C(=O)O
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4230
- Inchikey
- MQOMHFMKUJFDBH-OBZTUIKSSA-N
- Inchi
- InChI=1S/C20H26O5/c1-13-6-10-19-11-8-15(20(19,24)12-7-13)18(3,25-17(19)23)9-4-5-14(2)16(21)22/h4-6,9,15,24H,7-8,10-12H2,1-3H3,(H,21,22)/t15-,18+,19+,20-/m0/s1
- Isomeric Smiles
- CC1=CC[C@]23CC[C@H]([C@]2(CC1)O)[C@@](OC3=O)(C)C=CC=C(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1467
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deacetylpseudolaric acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deacetylpseudolaric acid A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deacetylpseudolaricacid A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deacetylpseudolaricacid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deacetylpseudolaricacid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
土荆皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU JING PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Golden Larch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Deacetylpseudolaric acid A土荆皮TU JING PIChinese Golden Larch
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022862
Tcmid
4768
Sym Map
SMIT23314
Pub Chem
138113899
Tcmbank
TCMBANKIN011545TCMBANKIN033621
Etcm Ingredient
Deacetylpseudolaric acid A
Itcmdb Generated
ITX-INGREDIENT-099DF8D46347ITX-INGREDIENT-85DCB8E9D1E2ITX-INGREDIENT-E4BDFD63F9FC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H26O5/c1-13-6-10-19-11-8-15(20(19,24)12-7-13)18(3,25-17(19)23)9-4-5-14(2)16(21)22/h4-6,9,15,24H,7-8,10-12H2,1-3H3,(H,21,22)/t15-,18+,19+,20-/m0/s1
Mol Wt
346.4230000000001
Smiles
CC1=CCC23CCC(C2(CC1)O)C(OC3=O)(C)C=CC=C(C)C(=O)O
Mol Log P
3.146700000000002
Version
v2
In Ch Ikey
MQOMHFMKUJFDBH-OBZTUIKSSA-N
Suppress
0
Tcm Name
土荆皮
Tcm Name2
TU JING PI
Mol2 Path
/TCM_database/2007_3d_all/04769.mol2
Reference
4637
Num Hdonors
2
Tcm Name En
Chinese Golden Larch
Drug Likeness
0.355
Num Hacceptors
4
Isomeric Smiles
CC1=CC[C@]23CC[C@H]([C@]2(CC1)O)[C@@](OC3=O)(C)C=CC=C(C)C(=O)O
Canonical Smiles
CC1=CCC23CCC(C2(CC1)O)C(OC3=O)(C)C=CC=C(C)C(=O)O
Molecular Weight
346.180
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.072
Quantitative Estimate Of Drug Likeness（Qed）
0.355