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
- 36331
- Core Entity Id
- 43577
- Source Entity Count
- 1
- Preferred Name
- Vellerolactone
- Name En
- Pubchem Id
- 21123418
- Smiles Canonical
- CC1C=C2C(=CC3C1CC(C3)(C)C)COC2=O
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- SKKVKZCMCUKCDI-OPQQBVKSSA-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/h4-5,9-10,13H,6-8H2,1-3H3/t9-,10+,13+/m0/s1
- Isomeric Smiles
- C[C@H]1C=C2C(=C[C@H]3[C@@H]1CC(C3)(C)C)COC2=O
- Cas Id
- Ob Score
- Mol Logp
- 3.0981
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vellerolactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vellerolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vellerolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vellerolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047782
Tcmid
22351
Pub Chem
21123418
Tcmbank
TCMBANKIN049815
Etcm Ingredient
Vellerolactone
Itcmdb Generated
ITX-INGREDIENT-8F69F8603EC0
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/h4-5,9-10,13H,6-8H2,1-3H3/t9-,10+,13+/m0/s1
Mol Wt
232.3229999999999
Smiles
CC1C=C2C(=CC3C1CC(C3)(C)C)COC2=O
Mol Log P
3.098100000000001
In Ch Ikey
SKKVKZCMCUKCDI-OPQQBVKSSA-N
Mol2 Path
/TCM_database/2007_3d_all/22367.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.6
Num Hacceptors
2
Isomeric Smiles
C[C@H]1C=C2C(=C[C@H]3[C@@H]1CC(C3)(C)C)COC2=O
Canonical Smiles
CC1C=C2C(=CC3C1CC(C3)(C)C)COC2=O
Molecular Weight
232.150
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.851
Quantitative Estimate Of Drug Likeness（Qed）
0.733