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
- 29965
- Core Entity Id
- 36490
- Source Entity Count
- 1
- Preferred Name
- Pilosanol c
- Name En
- Pubchem Id
- 44257098
- Smiles Canonical
- CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C=C(C3=C2OC(C(C3)O)C4=CC(=C(C=C4)O)O)O)O)O)C)OC
- Molecular Formula
- C28H30O10
- Molecular Weight
- 526.5380
- Inchikey
- UYBMYSLWGHMDRE-WXVAWEFUSA-N
- Inchi
- InChI=1S/C28H30O10/c1-4-5-18(30)23-25(36)16(24(35)12(2)26(23)37-3)9-14-19(31)11-20(32)15-10-22(34)27(38-28(14)15)13-6-7-17(29)21(33)8-13/h6-8,11,22,27,29,31-36H,4-5,9-10H2,1-3H3/t22-,27+/m0/s1
- Isomeric Smiles
- CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.8479
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pilosanol C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pilosanol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pilosanol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pilosanol c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(3-(((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)methyl)-2,4-dihydroxy-6-methoxy-5-methylphenyl)butan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(3-(((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)methyl)-2,4-dihydroxy-6-methoxy-5-methylphenyl)butan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
142542-78-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
142542-78-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3908614
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3908614
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12020073
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12020073
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(3-(((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)methyl)-2,4-dihydroxy-6-methoxy-5-methylphenyl)butan-1-one142542-78-7CHEMBL3908614LMPK12020073
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039922
Npass
NPC297222
Tcmid
17349
Pub Chem
44257098
Tcmbank
TCMBANKIN041652
Etcm Ingredient
Pilosanol C
Itcmdb Generated
ITX-INGREDIENT-244A4179E38E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H30O10/c1-4-5-18(30)23-25(36)16(24(35)12(2)26(23)37-3)9-14-19(31)11-20(32)15-10-22(34)27(38-28(14)15)13-6-7-17(29)21(33)8-13/h6-8,11,22,27,29,31-36H,4-5,9-10H2,1-3H3/t22-,27+/m0/s1
Mol Wt
526.5380000000001
Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C=C(C3=C2OC(C(C3)O)C4=CC(=C(C=C4)O)O)O)O)O)C)OC
Mol Log P
3.847920000000006
In Ch Ikey
UYBMYSLWGHMDRE-WXVAWEFUSA-N
Mol2 Path
/TCM_database/2007_3d_all/17363.mol2
Reference
3626
Num Hdonors
7
Drug Likeness
0.177
Num Hacceptors
10
Isomeric Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O)C)OC
Canonical Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C=C(C3=C2OC(C(C3)O)C4=CC(=C(C=C4)O)O)O)O)O)C)OC
Herb Alias Names
1-(3-(((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)methyl)-2,4-dihydroxy-6-methoxy-5-methylphenyl)butan-1-one1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-oneCHEMBL3908614LMPK12020073142542-78-7
Molecular Weight
526.180
Molecular Weight
526.5 g/mol
Molecular Formula
C28H30O10
Molecular Formula
C28H30O10
Molecular Formula
C28H30O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.078
Quantitative Estimate Of Drug Likeness（Qed）
0.177