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
- 31188
- Core Entity Id
- 37852
- Source Entity Count
- 1
- Preferred Name
- Pyrovellerolactone
- Name En
- Pubchem Id
- 71682840
- Smiles Canonical
- CC1=CC2=C(CC3C1CC(C3)(C)C)COC2=O
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- NASDWPJXAPXLON-ZWNOBZJWSA-N
- Inchi
- InChI=1S/C15H20O2/c1-9-4-12-11(8-17-14(12)16)5-10-6-15(2,3)7-13(9)10/h4,10,13H,5-8H2,1-3H3/t10-,13-/m1/s1
- Isomeric Smiles
- CC1=CC2=C(C[C@H]3[C@@H]1CC(C3)(C)C)COC2=O
- Cas Id
- Ob Score
- Mol Logp
- 3.2422
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pyrovellerolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pyrovellerolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pyrovellerolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041413
Npass
NPC127149
Tcmid
18259
Pub Chem
71682840
Tcmbank
TCMBANKIN045152
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O2/c1-9-4-12-11(8-17-14(12)16)5-10-6-15(2,3)7-13(9)10/h4,10,13H,5-8H2,1-3H3/t10-,13-/m1/s1
Mol Wt
232.323
Smiles
CC1=CC2=C(CC3C1CC(C3)(C)C)COC2=O
Mol Log P
3.242200000000002
In Ch Ikey
NASDWPJXAPXLON-ZWNOBZJWSA-N
Mol2 Path
/TCM_database/2007_3d_all/18273.mol2
Reference
660, 1521
Num Hdonors
0
Drug Likeness
0.599
Num Hacceptors
2
Isomeric Smiles
CC1=CC2=C(C[C@H]3[C@@H]1CC(C3)(C)C)COC2=O
Canonical Smiles
CC1=CC2=C(CC3C1CC(C3)(C)C)COC2=O
Molecular Weight
232.32 g/mol
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
0