Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2901
- Core Entity Id
- 6414
- Source Entity Count
- 1
- Preferred Name
- 2-tritriacontyl-5-hydr oxy-7-methoxychromone
- Name En
- Pubchem Id
- 5322151
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(C=C(C=C2O1)OC)O
- Molecular Formula
- C43H74O4
- Molecular Weight
- 655.0610
- Inchikey
- VCUFPKRXFVNKKD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C43H74O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-35-40(44)43-41(45)36-39(46-2)37-42(43)47-38/h35-37,45H,3-34H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(C=C(C=C2O1)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 14.1627
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 33
- Drug Likeness
- 0.0780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Tritriacontyl-5-hydroxy-7-methoxychromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-tritriacontyl-5-hydr oxy-7-methoxychromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-tritriacontyl-5-hydr oxy-7-methoxychromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-tritriacontyl-5-hydr oxy-7-methoxychromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
144049-68-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
144049-68-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2-tritriacontyl-5-hydroxy-7-methoxychromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-7-methoxy-2-tritriacontylchromone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-7-methoxy-2-tritriacontylchromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7-methoxy-2-tritriacontyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-7-methoxy-2-tritriacontyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601196232
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601196232
Role
alias
Source
itcmdb_public
Preferred
No
Name
番麻; 龙舌兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN MA; LONG SHE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Agave
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Tritriacontyl-5-hydroxy-7-methoxychromone144049-68-35-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one, 9CI5-Hydroxy-7-methoxy-2-tritriacontylchromone5-hydroxy-7-methoxy-2-tritriacontyl-4H-chromen-4-oneDTXSID601196232番麻; 龙舌兰FAN MA; LONG SHE LANAmerican Agave
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006844
Npass
NPC14858
Tcmid
2202932159
Pub Chem
5322151
Tcmbank
TCMBANKIN023450TCMBANKIN051668
Etcm Ingredient
2-Tritriacontyl-5-hydroxy-7-methoxychromone
Itcmdb Generated
ITX-INGREDIENT-06DCCAFD835DITX-INGREDIENT-41C66A0DA920
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H74O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-35-40(44)43-41(45)36-39(46-2)37-42(43)47-38/h35-37,45H,3-34H2,1-2H3
Mol Wt
655.0610000000005
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(C=C(C=C2O1)OC)O
Mol Log P
14.16269999999997
In Ch Ikey
VCUFPKRXFVNKKD-UHFFFAOYSA-N
Tcm Name
番麻; 龙舌兰
Tcm Name2
FAN MA; LONG SHE LAN
Mol2 Path
/TCM_database/2003_3d_all/8667.mol2
Reference
1170
Num Hdonors
1
Tcm Name En
American Agave
Drug Likeness
0.078
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(C=C(C=C2O1)OC)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(C=C(C=C2O1)OC)O
Herb Alias Names
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one144049-68-35-hydroxy-7-methoxy-2-tritriacontyl-4H-chromen-4-oneDTXSID6011962325-Hydroxy-7-methoxy-2-tritriacontylchromone5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one, 9CI
Molecular Weight
654.560
Molecular Formula
C43H74O4
Molecular Formula
C43H74O4
Molecular Formula
C43H74O4
Num Rotatable Bonds
33
Fda Maximum Daily Dose (Fdamdd)
0.631
Quantitative Estimate Of Drug Likeness（Qed）
0.078