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
- 27318
- Core Entity Id
- 33551
- Source Entity Count
- 1
- Preferred Name
- Neocaryachine
- Name En
- Pubchem Id
- 102317578
- Smiles Canonical
- CN1C2CC3=C(C1CC4=CC5=C(C=C24)OCO5)C(=C(C=C3)OC)O
- Molecular Formula
- C19H19NO4
- Molecular Weight
- 325.3640
- Inchikey
- TWCBVLWZBWYIRW-KBPBESRZSA-N
- Inchi
- InChI=1S/C19H19NO4/c1-20-13-5-10-3-4-15(22-2)19(21)18(10)14(20)6-11-7-16-17(8-12(11)13)24-9-23-16/h3-4,7-8,13-14,21H,5-6,9H2,1-2H3/t13-,14-/m0/s1
- Isomeric Smiles
- CN1[C@H]2CC3=C([C@@H]1CC4=CC5=C(C=C24)OCO5)C(=C(C=C3)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9559
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neocaryachine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neocaryachine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neocaryachine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
neocaryachine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL4094853
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4094853
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL4094853
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036577
Npass
NPC90820
Tcmid
15351
Pub Chem
102317578
Tcmbank
TCMBANKIN042941
Etcm Ingredient
Neocaryachine
Itcmdb Generated
ITX-INGREDIENT-F4641386AE3B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H19NO4/c1-20-13-5-10-3-4-15(22-2)19(21)18(10)14(20)6-11-7-16-17(8-12(11)13)24-9-23-16/h3-4,7-8,13-14,21H,5-6,9H2,1-2H3/t13-,14-/m0/s1
Mol Wt
325.364
Smiles
CN1C2CC3=C(C1CC4=CC5=C(C=C24)OCO5)C(=C(C=C3)OC)O
Mol Log P
2.955900000000001
In Ch Ikey
TWCBVLWZBWYIRW-KBPBESRZSA-N
Mol2 Path
/TCM_database/2007_3d_all/15359.mol2
Reference
3092
Num Hdonors
1
Drug Likeness
0.873
Num Hacceptors
5
Isomeric Smiles
CN1[C@H]2CC3=C([C@@H]1CC4=CC5=C(C=C24)OCO5)C(=C(C=C3)OC)O
Canonical Smiles
CN1C2CC3=C(C1CC4=CC5=C(C=C24)OCO5)C(=C(C=C3)OC)O
Herb Alias Names
CHEMBL4094853
Molecular Weight
325.130
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.873