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
- 30683
- Core Entity Id
- 37285
- Source Entity Count
- 1
- Preferred Name
- Prometaphanine
- Name En
- Pubchem Id
- 129316922
- Smiles Canonical
- CN1CCC23C1(CC(C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC
- Molecular Formula
- C20H25NO5
- Molecular Weight
- 359.4220
- Inchikey
- WOJRBUGBSKAUMI-CJMONDIMSA-N
- Inchi
- InChI=1S/C20H25NO5/c1-21-10-9-19-8-7-15(25-3)18(23)20(19,21)11-13(22)12-5-6-14(24-2)17(26-4)16(12)19/h5-7,13,22H,8-11H2,1-4H3/t13-,19+,20+/m0/s1
- Isomeric Smiles
- CN1CC[C@@]23[C@@]1(C[C@@H](C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.9561
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Prometaphanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prometaphanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Prometaphanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
prometaphanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6858-85-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6858-85-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962113
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962113
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8958
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8958
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prometaphanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prometaphanin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6858-85-1AKOS032962113FS-8958Prometaphanin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040813
Tcmid
17894
Pub Chem
12931692291895299
Tcmbank
TCMBANKIN017091
Etcm Ingredient
Prometaphanine
Itcmdb Generated
ITX-INGREDIENT-528F9F01C37D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H25NO5/c1-21-10-9-19-8-7-15(25-3)18(23)20(19,21)11-13(22)12-5-6-14(24-2)17(26-4)16(12)19/h5-7,13,22H,8-11H2,1-4H3/t13-,19+,20+/m0/s1
Mol Wt
359.4220000000001
Smiles
CN1CCC23C1(CC(C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC
Mol Log P
1.9561
In Ch Ikey
WOJRBUGBSKAUMI-CJMONDIMSA-N
Num Hdonors
1
Drug Likeness
0.89
Num Hacceptors
6
Isomeric Smiles
CN1CC[C@@]23[C@@]1(C[C@@H](C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC
Canonical Smiles
CN1CCC23C1(CC(C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC
Herb Alias Names
6858-85-1PrometaphaninAKOS032962113FS-8958
Molecular Weight
359.170
Molecular Weight
359.4 g/mol
Molecular Formula
C20H25NO5
Molecular Formula
C20H25NO5
Molecular Formula
C20H25NO5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.890