Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38943
- Core Entity Id
- 69114
- Source Entity Count
- 1
- Preferred Name
- 16-hydroxy ferruginol
- Name En
- Pubchem Id
- 13819744
- Smiles Canonical
- CC(CO)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)O
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- HHUCTBWMRRWQII-UNGYYTSISA-N
- Inchi
- InChI=1S/C20H30O2/c1-13(12-21)15-10-14-6-7-18-19(2,3)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t13?,18-,20+/m0/s1
- Isomeric Smiles
- CC(CO)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5182
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16-hydroxy ferruginol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16-hydroxy ferruginol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
16-hydroxy ferruginol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16-Hydroxyferruginol
Role
alias
Source
HERB_v2
Preferred
No
Name
16-Hydroxyferruginol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4469575
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4469575
Role
alias
Source
itcmdb_public
Preferred
No
Name
FERRUGINOL, 16-HYDROXY
Role
alias
Source
HERB_v2
Preferred
No
Name
FERRUGINOL, 16-HYDROXY
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-363175
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC363175
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16-HydroxyferruginolCHEMBL4469575FERRUGINOL, 16-HYDROXYNSC-363175NSC363175
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001915
Tcmid
10121
Pub Chem
13819744
Tcmbank
TCMBANKIN038696
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O2/c1-13(12-21)15-10-14-6-7-18-19(2,3)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t13?,18-,20+/m0/s1
Mol Wt
302.458
Smiles
CC(CO)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)O
Mol Log P
4.518200000000005
In Ch Ikey
HHUCTBWMRRWQII-UNGYYTSISA-N
Mol2 Path
/TCM_database/2007_3d_all/10122.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.843
Num Hacceptors
2
Isomeric Smiles
CC(CO)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
Canonical Smiles
CC(CO)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)O
Herb Alias Names
16-HydroxyferruginolFERRUGINOL, 16-HYDROXYCHEMBL4469575NSC363175NSC-363175
Molecular Weight
302.5 g/mol
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
2