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
- 9589
- Core Entity Id
- 13826
- Source Entity Count
- 1
- Preferred Name
- Acrifolinol
- Name En
- Pubchem Id
- 44566928
- Smiles Canonical
- CC12CCC3C(CC(=O)C3=C)C4C(O4)(CCC1O2)C
- Molecular Formula
- C16H22O3
- Molecular Weight
- 262.3490
- Inchikey
- DOPWOEIWAGLSNY-KQXJLNRXSA-N
- Inchi
- InChI=1S/C16H22O3/c1-9-10-4-6-15(2)13(18-15)5-7-16(3)14(19-16)11(10)8-12(9)17/h10-11,13-14H,1,4-8H2,2-3H3/t10-,11+,13-,14-,15-,16-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@H]3[C@H](CC(=O)C3=C)[C@@H]4[C@](O4)(CC[C@H]1O2)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6368
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acrifolinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acrifolinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acrifolinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
玉柏石松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU BAI SHI SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tree Clubmoss
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL460974
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL460974
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
玉柏石松YU BAI SHI SONGTree ClubmossCHEMBL460974
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014608
Npass
NPC80999
Tcmid
568
Pub Chem
44566928
Tcmbank
TCMBANKIN005484
Itcmdb Generated
ITX-INGREDIENT-E99F16664446
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22O3/c1-9-10-4-6-15(2)13(18-15)5-7-16(3)14(19-16)11(10)8-12(9)17/h10-11,13-14H,1,4-8H2,2-3H3/t10-,11+,13-,14-,15-,16-/m1/s1
Mol Wt
262.3489999999999
Mol Log P
2.636800000000001
In Ch Ikey
DOPWOEIWAGLSNY-KQXJLNRXSA-N
Tcm Name
玉柏石松
Tcm Name2
YU BAI SHI SONG
Mol2 Path
/TCM_database/2007_3d_all/00568.mol2
Reference
660
Num Hdonors
0
Tcm Name En
Tree Clubmoss
Drug Likeness
0.498
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CC[C@H]3[C@H](CC(=O)C3=C)[C@@H]4[C@](O4)(CC[C@H]1O2)C
Canonical Smiles
CC12CCC3C(CC(=O)C3=C)C4C(O4)(CCC1O2)C
Herb Alias Names
CHEMBL460974
Molecular Formula
C16H22O3
Num Rotatable Bonds
0