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
- 29176
- Core Entity Id
- 35616
- Source Entity Count
- 1
- Preferred Name
- Patchoulipyridine
- Name En
- Pubchem Id
- 101591279
- Smiles Canonical
- CC1=NC2=C(C=C1)C3(CCC(C2)C3(C)C)C
- Molecular Formula
- C15H21N
- Molecular Weight
- 215.3400
- Inchikey
- BGCPDKKBYLHBFS-ABAIWWIYSA-N
- Inchi
- InChI=1S/C15H21N/c1-10-5-6-12-13(16-10)9-11-7-8-15(12,4)14(11,2)3/h5-6,11H,7-9H2,1-4H3/t11-,15+/m1/s1
- Isomeric Smiles
- CC1=NC2=C(C=C1)[C@@]3(CC[C@H](C2)C3(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6400
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Patchouli pyridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Patchoulipyridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Patchoulipyridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Patchoulipyridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
patchoulipyridine
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Patchouli pyridine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038922
Tcmid
16700
Sym Map
SMIT26028
Pub Chem
101591279
Tcmbank
TCMBANKIN008256
Etcm Ingredient
Patchouli pyridine
Itcmdb Generated
ITX-INGREDIENT-0439EAB99DB6ITX-INGREDIENT-ED231B117C23
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H21N/c1-10-5-6-12-13(16-10)9-11-7-8-15(12,4)14(11,2)3/h5-6,11H,7-9H2,1-4H3/t11-,15+/m1/s1
Mol Wt
215.3399999999999
Smiles
CC1=NC2=C(C=C1)C3(CCC(C2)C3(C)C)C
Mol Log P
3.640020000000002
Version
v2
In Ch Ikey
BGCPDKKBYLHBFS-ABAIWWIYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.644
Num Hacceptors
1
Isomeric Smiles
CC1=NC2=C(C=C1)[C@@]3(CC[C@H](C2)C3(C)C)C
Canonical Smiles
CC1=NC2=C(C=C1)C3(CCC(C2)C3(C)C)C
Molecular Weight
215.170
Molecular Weight
215.33 g/mol
Molecular Formula
C15H21N
Molecular Formula
C15H21N
Molecular Formula
C15H21N
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.855
Quantitative Estimate Of Drug Likeness（Qed）
0.644