Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24185
- Core Entity Id
- 30067
- Source Entity Count
- 1
- Preferred Name
- Lanuginosine
- Name En
- Pubchem Id
- 97622
- Smiles Canonical
- COC1=CC2=C(C=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O
- Molecular Formula
- C18H11NO4
- Molecular Weight
- 305.2890
- Inchikey
- WLXLLQQGGGHOMA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)17(20)16-14-9(4-5-19-16)6-13-18(15(11)14)23-8-22-13/h2-7H,8H2,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O
- Cas Id
- Ob Score
- Mol Logp
- 3.1835
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lanuginosine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lanuginosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lanuginosine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lanuginosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lanuginosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
lanuginosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23740-25-2
Role
alias
Source
HERB_v2
Preferred
No
Name
23740-25-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0624123
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0624123
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3814
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3814
Role
alias
Source
HERB_v2
Preferred
No
Name
L7DSM4NF0P
Role
alias
Source
HERB_v2
Preferred
No
Name
L7DSM4NF0P
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 137553
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-137553
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxoxylopin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxoxylopin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxoxylopine
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxoxylopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-L7DSM4NF0P
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-L7DSM4NF0P
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
23740-25-2BRN 0624123CCRIS 3814L7DSM4NF0PNSC 137553NSC-137553OxoxylopinOxoxylopineUNII-L7DSM4NF0P
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032643
Npass
NPC22481
Tcmid
12492
Sym Map
SMIT25015
Pub Chem
97622
Tcmbank
TCMBANKIN045423
Etcm Ingredient
Lanuginosine
Itcmdb Generated
ITX-INGREDIENT-8406E70E0271ITX-INGREDIENT-E315DC4D0234
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)17(20)16-14-9(4-5-19-16)6-13-18(15(11)14)23-8-22-13/h2-7H,8H2,1H3
Mol Wt
305.289
Smiles
COC1=CC2=C(C=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O
Mol Log P
3.183500000000001
Version
v2
In Ch Ikey
WLXLLQQGGGHOMA-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/12497.mol2
Reference
6, 3976, 5381
Num Hdonors
0
Drug Likeness
0.54
Num Hacceptors
5
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O
Canonical Smiles
COC1=CC2=C(C=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O
Herb Alias Names
Oxoxylopine23740-25-2OxoxylopinL7DSM4NF0PCCRIS 3814UNII-L7DSM4NF0PNSC 137553NSC-137553BRN 0624123
Molecular Weight
305.070
Molecular Weight
305.3 g/mol
Molecular Formula
C18H11NO4
Molecular Formula
C18H11NO4
Molecular Formula
C18H11NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.927
Quantitative Estimate Of Drug Likeness（Qed）
0.540