Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 15Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38401
- Core Entity Id
- 64402
- Source Entity Count
- 1
- Preferred Name
- 13-methylpalmatrubine
- Name En
- Pubchem Id
- 12275616
- Smiles Canonical
- CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)O)OC
- Molecular Formula
- C21H22NO4+
- Molecular Weight
- 352.4400
- Inchikey
- SNQPNBILIUMWID-UHFFFAOYSA-O
- Inchi
- InChI=1S/C21H21NO4/c1-12-14-5-6-17(24-2)21(23)16(14)11-22-8-7-13-9-18(25-3)19(26-4)10-15(13)20(12)22/h5-6,9-11H,7-8H2,1-4H3/p+1
- Isomeric Smiles
- Cas Id
- Ob Score
- 40.9720
- Mol Logp
- 3.8000
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 51.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13-Methylpalmatrubine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
13-Methylpalmatrubine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
13-methylpalmatrubine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13-methylpalmatrubine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13-methylpalmatrubine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-methylpalmatrubine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001262
Tcmsp
MOL004216
Sym Map
SMIT06175
Tcmbank
TCMBANKIN036665
Etcm Ingredient
13-methylpalmatrubine
Itcmdb Generated
ITX-INGREDIENT-B1A850C33FE8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v1,v2
Ob Score
40.97240.9722675540.972268
Suppress
0
Molecule Weight
352.44
Molecular Weight
352.150
Molecular Weight
352.44
Molecular Formula
C21H22NO4+
Fda Maximum Daily Dose (Fdamdd)
0.722
Quantitative Estimate Of Drug Likeness（Qed）
0.734