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
- 10895
- Core Entity Id
- 15274
- Source Entity Count
- 1
- Preferred Name
- Annoglaucin
- Name En
- Pubchem Id
- 101918979
- Smiles Canonical
- CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCC(CCCCCC(CC3=CC(OC3=O)C)O)O)O)O
- Molecular Formula
- C37H66O8
- Molecular Weight
- 638.9270
- Inchikey
- QFFLFGFTHVFFDL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-13-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-15-14-17-29(38)16-11-10-12-18-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCC(CCCCCC(CC3=CC(OC3=O)C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.8287
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Annoglaucin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Annoglaucin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Annoglaucin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
annoglaucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methyl-3-(2,8,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methyl-3-(2,8,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2007510
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2007510
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_034163
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_034163
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-695408
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC695408
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-methyl-3-(2,8,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-oneCHEMBL2007510NCI60_034163NSC-695408NSC695408
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016212
Tcmid
1302
Pub Chem
101918979393475
Tcmbank
TCMBANKIN045422
Etcm Ingredient
Annoglaucin
Itcmdb Generated
ITX-INGREDIENT-E38703372303
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-13-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-15-14-17-29(38)16-11-10-12-18-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3
Mol Wt
638.9270000000007
Smiles
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCC(CCCCCC(CC3=CC(OC3=O)C)O)O)O)O
Mol Log P
6.82870000000001
In Ch Ikey
QFFLFGFTHVFFDL-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01302.mol2
Reference
5377
Num Hdonors
4
Drug Likeness
0.063
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCC(CCCCCC(CC3=CC(OC3=O)C)O)O)O)O
Canonical Smiles
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCC(CCCCCC(CC3=CC(OC3=O)C)O)O)O)O
Herb Alias Names
NSC695408CHEMBL2007510NSC-695408NCI60_0341635-methyl-3-(2,8,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one
Molecular Weight
638.480
Molecular Weight
638.9 g/mol
Molecular Formula
C37H66O8
Molecular Formula
C37H66O8
Molecular Formula
C37H66O8
Num Rotatable Bonds
25
Fda Maximum Daily Dose (Fdamdd)
0.764
Quantitative Estimate Of Drug Likeness（Qed）
0.070