Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21807
- Core Entity Id
- 27425
- Source Entity Count
- 1
- Preferred Name
- Hydroxypiloselloidone
- Name En
- Pubchem Id
- 5318323
- Smiles Canonical
- CC(C)CC(=O)C1=C(C(=CC(=C1)C(=O)C)C(C=C(C)C)O)O
- Molecular Formula
- C18H24O4
- Molecular Weight
- 304.3860
- Inchikey
- BQPCSMCCVBBMJR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H24O4/c1-10(2)6-16(20)14-8-13(12(5)19)9-15(18(14)22)17(21)7-11(3)4/h6,8-9,11,16,20,22H,7H2,1-5H3
- Isomeric Smiles
- CC(C)CC(=O)C1=CC(=CC(=C1O)C(C=C(C)C)O)C(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8232
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydroxypiloselloidone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydroxypiloselloidone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroxypiloselloidone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hydroxypiloselloidone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-1-[5-Acetyl-2-hydroxy-3-(1-hydroxy-3-methyl-2-butenyl)phenyl]-3-methyl-1-butanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[5-acetyl-2-hydroxy-3-(1-hydroxy-3-methyl-2-butenyl)phenyl]-3-methyl-1-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
54963-61-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
54963-61-0
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-361782
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-361782
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piloselloidone; 1''-hydroxy
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
piloselloidone; 1''-hydroxy
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(-)-1-[5-Acetyl-2-hydroxy-3-(1-hydroxy-3-methyl-2-butenyl)phenyl]-3-methyl-1-butanone1-[5-acetyl-2-hydroxy-3-(1-hydroxy-3-methyl-2-butenyl)phenyl]-3-methyl-1-butanone54963-61-0DB-361782Piloselloidone; 1''-hydroxy
Cross References
Trusted external identifiers retained for this final record.
Cas
54963-61-0
Herb
HBIN029752HBIN039929
Npass
NPC36625
Tcmid
10645
Tcm Id
1739
Pub Chem
5318323
Tcmbank
TCMBANKIN027469TCMBANKIN006977
Etcm Ingredient
Hydroxypiloselloidone
Itcmdb Generated
ITX-INGREDIENT-7AE043B2DC38
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H24O4/c1-10(2)6-16(20)14-8-13(12(5)19)9-15(18(14)22)17(21)7-11(3)4/h6,8-9,11,16,20,22H,7H2,1-5H3
Mol Wt
304.386
Smiles
CC(C)CC(=O)C1=C(C(=CC(=C1)C(=O)C)C(C=C(C)C)O)O
Mol Log P
3.823200000000003
In Ch Ikey
BQPCSMCCVBBMJR-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.619
Num Hacceptors
4
Isomeric Smiles
CC(C)CC(=O)C1=CC(=CC(=C1O)C(C=C(C)C)O)C(=O)C
Canonical Smiles
CC(C)CC(=O)C1=CC(=CC(=C1O)C(C=C(C)C)O)C(=O)C
Herb Alias Names
54963-61-0DB-361782(-)-1-[5-Acetyl-2-hydroxy-3-(1-hydroxy-3-methyl-2-butenyl)phenyl]-3-methyl-1-butanone1-[5-acetyl-2-hydroxy-3-(1-hydroxy-3-methyl-2-butenyl)phenyl]-3-methyl-1-butanone(-)-1-[5-ACETYL-2-HYDROXY-3-(1-HYDROXY-3-METHYL -2-BUTENYL)PHENYL]-3-METHYL-1-BUTANONE
Molecular Weight
304.170
Molecular Weight
304.38
Molecular Formula
C18H24O4
Molecular Formula
C18H24O4
Molecular Formula
C18H24O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.619