Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11604
- Core Entity Id
- 16067
- Source Entity Count
- 1
- Preferred Name
- Asitrilobin b
- Name En
- Pubchem Id
- 179866
- Smiles Canonical
- CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
- Molecular Formula
- C35H64O7
- Molecular Weight
- 596.8900
- Inchikey
- XNODZYPOIPVPRF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.0613
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.0620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asitrilobin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Asitrilobin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asitrilobin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
泡泡树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PAO PAO SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pawpaw
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
130853-76-8
Role
alias
Source
HERB_v2
Preferred
No
Name
130853-76-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-4-(2,8,13-trihydroxy-13-(5-(1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-4-[2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-3-(2,8,13-trihydroxy-13-(5-(1-hydroxytridecyl)tetrahydrofuran-2-yl)tridecyl)furan-2(5H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-3-(2,8,13-trihydroxy-13-(5-(1-hydroxytridecyl)tetrahydrofuran-2-yl)tridecyl)furan-2(5H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Annonacin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Annonacin A
Role
alias
Source
HERB_v2
Preferred
No
Name
B0005-305397
Role
alias
Source
HERB_v2
Preferred
No
Name
B0005-305397
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50926943
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50926943
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neuro_000230
Role
alias
Source
HERB_v2
Preferred
No
Name
Neuro_000230
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2037224
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2037224
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
泡泡树PAO PAO SHUPawpaw130853-76-82-methyl-4-(2,8,13-trihydroxy-13-(5-(1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2H-furan-5-one2-methyl-4-[2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one5-Methyl-3-(2,8,13-trihydroxy-13-(5-(1-hydroxytridecyl)tetrahydrofuran-2-yl)tridecyl)furan-2(5H)-oneAnnonacin AB0005-305397DTXSID50926943Neuro_000230SCHEMBL2037224
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017078
Npass
NPC327648
Tcmid
1859
Pub Chem
179866
Tcmbank
TCMBANKIN048062
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3
Mol Wt
596.8900000000007
Mol Log P
7.06130000000001
In Ch Ikey
XNODZYPOIPVPRF-UHFFFAOYSA-N
Tcm Name
泡泡树
Tcm Name2
PAO PAO SHU
Mol2 Path
/TCM_database/2007_3d_all/01859.mol2
Reference
1857
Num Hdonors
4
Tcm Name En
Pawpaw
Drug Likeness
0.062
Num Hacceptors
7
Isomeric Smiles
CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
Canonical Smiles
CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O
Herb Alias Names
Annonacin A130853-76-82-methyl-4-[2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one5-Methyl-3-(2,8,13-trihydroxy-13-(5-(1-hydroxytridecyl)tetrahydrofuran-2-yl)tridecyl)furan-2(5H)-one2-methyl-4-(2,8,13-trihydroxy-13-(5-(1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2H-furan-5-oneNeuro_000230SCHEMBL2037224DTXSID50926943B0005-305397
Molecular Weight
596.9 g/mol
Molecular Formula
C35H64O7
Num Rotatable Bonds
26