Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29966
- Core Entity Id
- 36491
- Source Entity Count
- 1
- Preferred Name
- Pilosanone a
- Name En
- Pubchem Id
- 44143718
- Smiles Canonical
- CC1CC(=O)C2CC(=CCCC2C1(C)CCC(=CCO)CO)C
- Molecular Formula
- C20H32O3
- Molecular Weight
- 320.4730
- Inchikey
- SQKQROXBIUWNIQ-PXNMLYILSA-N
- Inchi
- InChI=1S/C20H32O3/c1-14-5-4-6-18-17(11-14)19(23)12-15(2)20(18,3)9-7-16(13-22)8-10-21/h5,8,15,17-18,21-22H,4,6-7,9-13H2,1-3H3/b16-8-
- Isomeric Smiles
- CC1CC(=O)C2CC(=CCCC2C1(C)CC/C(=C/CO)/CO)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6554
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pilosanone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pilosanone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pilosanone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,2,6-trimethyl-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]-1,2,6-trimethyl-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)-3,4,8-trimethyl-2,3,4,4a,5,6,9,9a-octahydro-1H-benzo[a]cyclohepten-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(5-Hydroxy-3-(hydroxymethyl)-3-pentenyl)-3,4,8-trimethyl-2,3,4,4a,5,6,9,9a-octahydro-1H-benzo[a]cyclohepten-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC625550
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC625550
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,2,6-trimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one4-(5-Hydroxy-3-(hydroxymethyl)-3-pentenyl)-3,4,8-trimethyl-2,3,4,4a,5,6,9,9a-octahydro-1H-benzo[a]cyclohepten-1-oneNSC625550
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039923
Npass
NPC297996
Tcmid
17350
Tcm Id
1744
Pub Chem
441437185387651
Tcmbank
TCMBANKIN047165
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O3/c1-14-5-4-6-18-17(11-14)19(23)12-15(2)20(18,3)9-7-16(13-22)8-10-21/h5,8,15,17-18,21-22H,4,6-7,9-13H2,1-3H3/b16-8-
Mol Wt
320.473
Smiles
CC1CC(=O)C2CC(=CCCC2C1(C)CCC(=CCO)CO)C
Mol Log P
3.655400000000003
In Ch Ikey
SQKQROXBIUWNIQ-PXNMLYILSA-N
Mol2 Path
/TCM_database/2007_3d_all/17364.mol2
Reference
3226
Num Hdonors
2
Drug Likeness
0.76
Num Hacceptors
3
Isomeric Smiles
CC1CC(=O)C2CC(=CCCC2C1(C)CC/C(=C/CO)/CO)C
Canonical Smiles
CC1CC(=O)C2CC(=CCCC2C1(C)CCC(=CCO)CO)C
Herb Alias Names
NSC625550NSC-6255501-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,2,6-trimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one4-(5-Hydroxy-3-(hydroxymethyl)-3-pentenyl)-3,4,8-trimethyl-2,3,4,4a,5,6,9,9a-octahydro-1H-benzo[a]cyclohepten-1-one
Molecular Weight
320.5 g/mol
Molecular Formula
C20H32O3
Molecular Formula
C20H32O3
Num Rotatable Bonds
5