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
- 29964
- Core Entity Id
- 36489
- Source Entity Count
- 1
- Preferred Name
- Pilosanol b
- Name En
- Pubchem Id
- 44257097
- Smiles Canonical
- CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C=C(C3=C2OC(C(C3)O)C4=CC(=C(C=C4)O)O)O)O)O
- Molecular Formula
- C28H30O10
- Molecular Weight
- 526.5380
- Inchikey
- KAAFBPHWBXQTAW-KDYSTLNUSA-N
- Inchi
- InChI=1S/C28H30O10/c1-11(2)23(34)22-25(36)16(24(35)12(3)26(22)37-4)8-14-18(30)10-19(31)15-9-21(33)27(38-28(14)15)13-5-6-17(29)20(32)7-13/h5-7,10-11,21,27,29-33,35-36H,8-9H2,1-4H3/t21-,27+/m0/s1
- Isomeric Smiles
- CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7038
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pilosanol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pilosanol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pilosanol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pilosanol b
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-methylpropan-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-methylpropan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
142542-77-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
142542-77-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:187756
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:187756
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3889597
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3889597
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12020072
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12020072
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-methylpropan-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-methylpropan-1-one142542-77-6CHEBI:187756CHEMBL3889597LMPK12020072
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039921
Npass
NPC183811
Tcmid
17348
Pub Chem
44257097
Tcmbank
TCMBANKIN044864
Etcm Ingredient
Pilosanol B
Itcmdb Generated
ITX-INGREDIENT-78826E6FD6E8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H30O10/c1-11(2)23(34)22-25(36)16(24(35)12(3)26(22)37-4)8-14-18(30)10-19(31)15-9-21(33)27(38-28(14)15)13-5-6-17(29)20(32)7-13/h5-7,10-11,21,27,29-33,35-36H,8-9H2,1-4H3/t21-,27+/m0/s1
Mol Wt
526.5380000000002
Smiles
CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C=C(C3=C2OC(C(C3)O)C4=CC(=C(C=C4)O)O)O)O)O
Mol Log P
3.703820000000007
In Ch Ikey
KAAFBPHWBXQTAW-KDYSTLNUSA-N
Mol2 Path
/TCM_database/2007_3d_all/17362.mol2
Reference
3626
Num Hdonors
7
Drug Likeness
0.185
Num Hacceptors
10
Isomeric Smiles
CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O
Canonical Smiles
CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C=C(C3=C2OC(C(C3)O)C4=CC(=C(C=C4)O)O)O)O)O
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-methylpropan-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-methylpropan-1-oneCHEMBL3889597CHEBI:187756LMPK12020072142542-77-6
Molecular Weight
526.180
Molecular Weight
526.5 g/mol
Molecular Formula
C28H30O10
Molecular Formula
C28H30O10
Molecular Formula
C28H30O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.086
Quantitative Estimate Of Drug Likeness（Qed）
0.185