Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29968
- Core Entity Id
- 36493
- Source Entity Count
- 1
- Preferred Name
- Pilosanone b
- Name En
- Pubchem Id
- 24978614
- Smiles Canonical
- CC1CC(=O)C2CC(=CCCC2C1(C)CCC(=CCO)CO)CO
- Molecular Formula
- C20H32O4
- Molecular Weight
- 336.4720
- Inchikey
- LDOZOWGJNHIECR-CHHVJCJISA-N
- Inchi
- InChI=1S/C20H32O4/c1-14-10-19(24)17-11-16(13-23)4-3-5-18(17)20(14,2)8-6-15(12-22)7-9-21/h4,7,14,17-18,21-23H,3,5-6,8-13H2,1-2H3/b15-7-
- Isomeric Smiles
- CC1CC(=O)C2CC(=CCCC2C1(C)CC/C(=C/CO)/CO)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.6278
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pilosanone B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pilosanone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pilosanone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛马齿苋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO MA CHI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Purslane*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-6-(hydroxymethyl)-1,2-dimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-6-(hydroxymethyl)-1,2-dimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(5-Hydroxy-3-(hydroxymethyl)-3-pentenyl)-8-(hydroxymethyl)-3,4-dimethyl-2,3,4,4a,5,6,9,9a-octahydro-1H-benzo[a]cyclohepten-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(5-Hydroxy-3-(hydroxymethyl)-3-pentenyl)-8-(hydroxymethyl)-3,4-dimethyl-2,3,4,4a,5,6,9,9a-octahydro-1H-benzo[a]cyclohepten-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC625551
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC625551
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛马齿苋MAO MA CHI XIANPilose Purslane*1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-6-(hydroxymethyl)-1,2-dimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one4-(5-Hydroxy-3-(hydroxymethyl)-3-pentenyl)-8-(hydroxymethyl)-3,4-dimethyl-2,3,4,4a,5,6,9,9a-octahydro-1H-benzo[a]cyclohepten-1-oneNSC625551
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039925
Npass
NPC306095
Tcmid
17351
Pub Chem
249786145387652
Tcmbank
TCMBANKIN049749
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O4/c1-14-10-19(24)17-11-16(13-23)4-3-5-18(17)20(14,2)8-6-15(12-22)7-9-21/h4,7,14,17-18,21-23H,3,5-6,8-13H2,1-2H3/b15-7-
Mol Wt
336.472
Mol Log P
2.627800000000001
In Ch Ikey
LDOZOWGJNHIECR-CHHVJCJISA-N
Tcm Name
毛马齿苋
Tcm Name2
MAO MA CHI XIAN
Mol2 Path
/TCM_database/2007_3d_all/17365.mol2
Reference
3226
Num Hdonors
3
Tcm Name En
Pilose Purslane*
Drug Likeness
0.652
Num Hacceptors
4
Isomeric Smiles
CC1CC(=O)C2CC(=CCCC2C1(C)CC/C(=C/CO)/CO)CO
Canonical Smiles
CC1CC(=O)C2CC(=CCCC2C1(C)CCC(=CCO)CO)CO
Herb Alias Names
NSC625551NSC-6255511-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-6-(hydroxymethyl)-1,2-dimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one4-(5-Hydroxy-3-(hydroxymethyl)-3-pentenyl)-8-(hydroxymethyl)-3,4-dimethyl-2,3,4,4a,5,6,9,9a-octahydro-1H-benzo[a]cyclohepten-1-one
Molecular Weight
336.5 g/mol
Molecular Formula
C20H32O4
Num Rotatable Bonds
6