Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2081
- Core Entity Id
- 5502
- Source Entity Count
- 1
- Preferred Name
- 2-methoxy-3-nonylresorcinol
- Name En
- Pubchem Id
- 129716327
- Smiles Canonical
- CCCCCCCCCC1=CC(=CC(=C1OC)O)O
- Molecular Formula
- C16H28O3
- Molecular Weight
- 268.3970
- Inchikey
- PHYHWQCNKKIIMN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-12-16(18)13-10-11-14(17)15(16)19-2/h10-11,13,15,17-18H,3-9,12H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCC1(C=CC=C(C1OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8849
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.6240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methoxy-3-nonylresorcinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methoxy-3-nonylresorcinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methoxy-3-nonylresorcinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methoxy-3-nonylresorcinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005880
Npass
NPC135414
Tcmid
14035
Pub Chem
129716327
Tcmbank
TCMBANKIN049312
Etcm Ingredient
2-Methoxy-3-nonylresorcinol
Itcmdb Generated
ITX-INGREDIENT-EB715E2C3E0E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H28O3/c1-3-4-5-6-7-8-9-12-16(18)13-10-11-14(17)15(16)19-2/h10-11,13,15,17-18H,3-9,12H2,1-2H3
Mol Wt
268.397
Smiles
CCCCCCCCCC1=CC(=CC(=C1OC)O)O
Mol Log P
3.884900000000003
In Ch Ikey
PHYHWQCNKKIIMN-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/14042.mol2
Reference
4746
Num Hdonors
2
Drug Likeness
0.624
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCC1(C=CC=C(C1OC)O)O
Canonical Smiles
CCCCCCCCCC1(C=CC=C(C1OC)O)O
Molecular Weight
266.190
Molecular Formula
C16H26O3
Molecular Formula
C16H26O3
Molecular Formula
C16H28O3
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.228
Quantitative Estimate Of Drug Likeness（Qed）
0.651