Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29416
- Core Entity Id
- 35881
- Source Entity Count
- 1
- Preferred Name
- Pergularin
- Name En
- Pubchem Id
- 101974138
- Smiles Canonical
- CC(=O)C1(CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)O)C)O)O
- Molecular Formula
- C21H32O5
- Molecular Weight
- 364.4820
- Inchikey
- VJMNSJUASLIQEP-UPFSRWTJSA-N
- Inchi
- InChI=1S/C21H32O5/c1-12(22)20(25)8-9-21(26)15-5-4-13-10-14(23)6-7-18(13,2)16(15)11-17(24)19(20,21)3/h4,14-17,23-26H,5-11H2,1-3H3/t14-,15+,16-,17+,18-,19+,20+,21-/m0/s1
- Isomeric Smiles
- CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7159
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pergularin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pergularin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pergularin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pergularin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039216
Tcmid
16904
Pub Chem
101974138
Tcmbank
TCMBANKIN030630
Etcm Ingredient
Pergularin
Itcmdb Generated
ITX-INGREDIENT-071C157744D9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H32O5/c1-12(22)20(25)8-9-21(26)15-5-4-13-10-14(23)6-7-18(13,2)16(15)11-17(24)19(20,21)3/h4,14-17,23-26H,5-11H2,1-3H3/t14-,15+,16-,17+,18-,19+,20+,21-/m0/s1
Mol Wt
364.482
Smiles
CC(=O)C1(CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)O)C)O)O
Mol Log P
1.7159
In Ch Ikey
VJMNSJUASLIQEP-UPFSRWTJSA-N
Num Hdonors
4
Drug Likeness
0.531
Num Hacceptors
5
Isomeric Smiles
CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O
Canonical Smiles
CC(=O)C1(CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)O)C)O)O
Molecular Weight
364.220
Molecular Weight
364.5 g/mol
Molecular Formula
C21H32O5
Molecular Formula
C21H32O5
Molecular Formula
C21H32O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.835
Quantitative Estimate Of Drug Likeness（Qed）
0.531