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
- 27286
- Core Entity Id
- 33513
- Source Entity Count
- 1
- Preferred Name
- Neoacolamone
- Name En
- Pubchem Id
- 5320047
- Smiles Canonical
- CC1=C2C(=O)C(CCC2(CCC1)C)C(C)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- LRSNSCWFOBGPBP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12H,5-9H2,1-4H3
- Isomeric Smiles
- CC1=C2C(=O)C(CCC2(CCC1)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1282
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neoacolamone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoacolamone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neoacolamone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
neoacolamone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036540
Npass
NPC11286
Tcmid
15326
Pub Chem
5320047
Tcmbank
TCMBANKIN008029
Etcm Ingredient
Neoacolamone
Itcmdb Generated
ITX-INGREDIENT-30DD69938822
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12H,5-9H2,1-4H3
Mol Wt
220.3559999999999
Smiles
CC1=C2C(=O)C(CCC2(CCC1)C)C(C)C
Mol Log P
4.128200000000004
In Ch Ikey
LRSNSCWFOBGPBP-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.649
Num Hacceptors
1
Isomeric Smiles
CC1=C2C(=O)C(CCC2(CCC1)C)C(C)C
Canonical Smiles
CC1=C2C(=O)C(CCC2(CCC1)C)C(C)C
Molecular Weight
220.180
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.043
Quantitative Estimate Of Drug Likeness（Qed）
0.649