Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11302
- Core Entity Id
- 15729
- Source Entity Count
- 1
- Preferred Name
- Ardisiphenol b
- Name En
- Pubchem Id
- 10248975
- Smiles Canonical
- CCCCCCC=CCCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C
- Molecular Formula
- C23H36O4
- Molecular Weight
- 376.5370
- Inchikey
- QIOIOJNMBXOYMA-HJWRWDBZSA-N
- Inchi
- InChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h8-9,17-18,25-26H,3-7,10-16H2,1-2H3/b9-8-
- Isomeric Smiles
- CCCCCC/C=C\CCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.4328
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.1700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ardisiphenol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ardisiphenol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ardisiphenol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2,4-dihydroxy-6-((Z)-pentadec-8-enyl)phenyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]phenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]phenyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
387816-67-3
Role
alias
Source
HERB_v2
Preferred
No
Name
387816-67-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(8'Z-pentadecenyl)-1,2,4-trihydroxybenzene-1-O-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(8'Z-pentadecenyl)-1,2,4-trihydroxybenzene-1-O-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(8'z-Pentadecenyl)-1,2,4-trihydroxybenzene-1-O-acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(8'z-Pentadecenyl)-1,2,4-trihydroxybenzene-1-O-acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65431
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65431
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27133876
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27133876
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl] Acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2,4-dihydroxy-6-((Z)-pentadec-8-enyl)phenyl) acetate2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]phenyl acetate387816-67-36-(8'Z-pentadecenyl)-1,2,4-trihydroxybenzene-1-O-acetate6-(8'z-Pentadecenyl)-1,2,4-trihydroxybenzene-1-O-acetic acidCHEBI:65431Q27133876[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl] Acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016689
Npass
NPC309565
Tcmid
1651
Tcm Id
16341
Pub Chem
10248975
Tcmbank
TCMBANKIN049306
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h8-9,17-18,25-26H,3-7,10-16H2,1-2H3/b9-8-
Mol Wt
376.537
Smiles
CCCCCCC=CCCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C
Mol Log P
6.432800000000007
In Ch Ikey
QIOIOJNMBXOYMA-HJWRWDBZSA-N
Mol2 Path
/TCM_database/2007_3d_all/01651.mol2
Reference
4244, 4152
Num Hdonors
2
Drug Likeness
0.17
Num Hacceptors
4
Isomeric Smiles
CCCCCC/C=C\CCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C
Canonical Smiles
CCCCCCC=CCCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C
Herb Alias Names
CHEBI:65431[2,4-dihydroxy-6-[(Z)-pentadec-8-enyl]phenyl] Acetate2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]phenyl acetate6-(8'Z-pentadecenyl)-1,2,4-trihydroxybenzene-1-O-acetate(2,4-dihydroxy-6-((Z)-pentadec-8-enyl)phenyl) acetate2,4-dihydroxy-6-((8Z)-pentadec-8-en-1-yl)phenyl acetateQ271338766-(8'z-Pentadecenyl)-1,2,4-trihydroxybenzene-1-O-acetic acid387816-67-3
Molecular Weight
376.5 g/mol
Molecular Formula
C23H36O4
Molecular Formula
C23H36O4
Num Rotatable Bonds
14