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
- 37479
- Core Entity Id
- 56324
- Source Entity Count
- 1
- Preferred Name
- 10-hydroxy-4-o-methyl-2,11-diundecylgomphi-lactone
- Name En
- Pubchem Id
- 54716641
- Smiles Canonical
- CCCCCCCCCCCC1=C(C(=C2C3=CC(=C(C(=C3OC2=O)CCCCCCCCCCC)O)OC)OC1=O)O
- Molecular Formula
- C35H52O7
- Molecular Weight
- 584.7940
- Inchikey
- VLDCOHDFSSUUGT-XPXRSFDGSA-N
- Inchi
- InChI=1S/C35H52O7/c1-4-6-8-10-12-14-16-18-20-22-25-30(36)28(40-3)24-27-29(35(39)41-32(25)27)33-31(37)26(34(38)42-33)23-21-19-17-15-13-11-9-7-5-2/h24,36-37H,4-23H2,1-3H3/b33-29+
- Isomeric Smiles
- CCCCCCCCCCCC1=C(/C(=C\2/C3=CC(=C(C(=C3OC2=O)CCCCCCCCCCC)O)OC)/OC1=O)O
- Cas Id
- Ob Score
- Mol Logp
- 9.3940
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 21
- Drug Likeness
- 0.0640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-Hydroxy-4-O-methyl-2,11-diundecylgomphilactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-hydroxy-4-o-methyl-2,11-diundecylgomphi-lactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-hydroxy-4-o-methyl-2,11-diundecylgomphi-lactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-hydroxy-4-o-methyl-2,11-diundecylgomphi-lactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL453891
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL453891
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-Hydroxy-4-O-methyl-2,11-diundecylgomphilactoneCHEMBL453891
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000127
Npass
NPC77430
Tcmid
10484
Pub Chem
54716641
Tcmbank
TCMBANKIN005611
Etcm Ingredient
10-Hydroxy-4-O-methyl-2,11-diundecylgomphilactone
Itcmdb Generated
ITX-INGREDIENT-BEE2ABBDBE98
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H52O7/c1-4-6-8-10-12-14-16-18-20-22-25-30(36)28(40-3)24-27-29(35(39)41-32(25)27)33-31(37)26(34(38)42-33)23-21-19-17-15-13-11-9-7-5-2/h24,36-37H,4-23H2,1-3H3/b33-29+
Mol Wt
584.7940000000007
Smiles
CCCCCCCCCCCC1=C(C(=C2C3=CC(=C(C(=C3OC2=O)CCCCCCCCCCC)O)OC)OC1=O)O
Mol Log P
9.394
In Ch Ikey
VLDCOHDFSSUUGT-XPXRSFDGSA-N
Num Hdonors
2
Drug Likeness
0.064
Num Hacceptors
7
Isomeric Smiles
CCCCCCCCCCCC1=C(/C(=C\2/C3=CC(=C(C(=C3OC2=O)CCCCCCCCCCC)O)OC)/OC1=O)O
Canonical Smiles
CCCCCCCCCCCC1=C(C(=C2C3=CC(=C(C(=C3OC2=O)CCCCCCCCCCC)O)OC)OC1=O)O
Herb Alias Names
CHEMBL453891
Molecular Weight
584.370
Molecular Weight
584.8 g/mol
Molecular Formula
C35H52O7
Molecular Formula
C35H52O7
Molecular Formula
C35H52O7
Num Rotatable Bonds
21
Fda Maximum Daily Dose (Fdamdd)
0.597
Quantitative Estimate Of Drug Likeness（Qed）
0.092