Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27414
- Core Entity Id
- 33658
- Source Entity Count
- 1
- Preferred Name
- Neonepetalactone
- Name En
- Pubchem Id
- 12313200
- Smiles Canonical
- CC1COC(=O)C2=C(CCC12)C
- Molecular Formula
- C10H14O2
- Molecular Weight
- 166.2200
- Inchikey
- BDXDSAWGUGHUQP-JGVFFNPUSA-N
- Inchi
- InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h7-8H,3-5H2,1-2H3/t7-,8+/m0/s1
- Isomeric Smiles
- C[C@H]1COC(=O)C2=C(CC[C@H]12)C
- Cas Id
- Ob Score
- Mol Logp
- 1.9058
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neonepetalactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neonepetalactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neonepetalactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
neonepetalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta(c)pyran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta(c)pyran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
24190-25-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
24190-25-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoneonepetalactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
木天蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU TIAN LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Silvervine Actinidia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta(c)pyran-1-one24190-25-8Isoneonepetalactone木天蓼MU TIAN LIAOSilvervine Actinidia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036696HBIN030975
Npass
NPC164920NPC54311
Tcmid
1542811557
Pub Chem
1231320011073784
Tcmbank
TCMBANKIN006443TCMBANKIN028486TCMBANKIN060612
Etcm Ingredient
NeonepetalactoneIsoneonepetalactone
Itcmdb Generated
ITX-INGREDIENT-2CD37D52DCA8ITX-INGREDIENT-781D03D5F0D9ITX-INGREDIENT-855C85D30FC3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h7-8H,3-5H2,1-2H3/t7-,8+/m0/s1
Mol Wt
166.22
Smiles
CC1COC(=O)C2=C(CCC12)C
Mol Log P
1.9058
In Ch Ikey
BDXDSAWGUGHUQP-JGVFFNPUSA-N
Tcm Name
木天蓼
Tcm Name2
MU TIAN LIAO
Mol2 Path
/TCM_database/2007_3d_all/11560.mol2
Reference
660
Num Hdonors
0
Tcm Name En
Silvervine Actinidia
Drug Likeness
0.514
Num Hacceptors
2
Isomeric Smiles
C[C@H]1COC(=O)C2=C(CC[C@H]12)C
Canonical Smiles
CC1COC(=O)C2=C(CCC12)C
Herb Alias Names
(4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta(c)pyran-1-one(4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one24190-25-8
Molecular Weight
166.100
Molecular Weight
166.22 g/mol
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.645
Quantitative Estimate Of Drug Likeness（Qed）
0.514