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
- 29963
- Core Entity Id
- 36488
- Source Entity Count
- 1
- Preferred Name
- Pilosanol a
- Name En
- Pubchem Id
- 44257096
- Smiles Canonical
- CCC(C)C(=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
- C29H32O10
- Molecular Weight
- 540.5650
- Inchikey
- AXODAJZSINDBPB-WAUBUFGSSA-N
- Inchi
- InChI=1S/C29H32O10/c1-5-12(2)24(35)23-26(37)17(25(36)13(3)27(23)38-4)9-15-19(31)11-20(32)16-10-22(34)28(39-29(15)16)14-6-7-18(30)21(33)8-14/h6-8,11-12,22,28,30-34,36-37H,5,9-10H2,1-4H3/t12?,22-,28+/m0/s1
- Isomeric Smiles
- CCC(C)C(=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
- 4.0939
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pilosanol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pilosanol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pilosanol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pilosanol a
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)-2-methylbutan-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]-2-methylbutan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
142542-76-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
142542-76-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:185982
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:185982
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3959830
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3959830
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12020071
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12020071
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)-2-methylbutan-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]-2-methylbutan-1-one142542-76-5CHEBI:185982CHEMBL3959830LMPK12020071
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039920
Npass
NPC223148
Tcmid
17347
Pub Chem
44257096
Tcmbank
TCMBANKIN042150
Etcm Ingredient
Pilosanol A
Itcmdb Generated
ITX-INGREDIENT-E5DC91A9F49A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H32O10/c1-5-12(2)24(35)23-26(37)17(25(36)13(3)27(23)38-4)9-15-19(31)11-20(32)16-10-22(34)28(39-29(15)16)14-6-7-18(30)21(33)8-14/h6-8,11-12,22,28,30-34,36-37H,5,9-10H2,1-4H3/t12?,22-,28+/m0/s1
Mol Wt
540.5650000000002
Smiles
CCC(C)C(=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
4.093920000000007
In Ch Ikey
AXODAJZSINDBPB-WAUBUFGSSA-N
Mol2 Path
/TCM_database/2007_3d_all/17361.mol2
Reference
3626
Num Hdonors
7
Drug Likeness
0.171
Num Hacceptors
10
Isomeric Smiles
CCC(C)C(=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
CCC(C)C(=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]-2-methylbutan-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)-2-methylbutan-1-oneCHEMBL3959830CHEBI:185982LMPK12020071142542-76-5
Molecular Weight
540.200
Molecular Weight
540.6 g/mol
Molecular Formula
C29H32O10
Molecular Formula
C29H32O10
Molecular Formula
C29H32O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.090
Quantitative Estimate Of Drug Likeness（Qed）
0.171