Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9364
- Core Entity Id
- 13575
- Source Entity Count
- 1
- Preferred Name
- Acanthol
- Name En
- Pubchem Id
- 9882419
- Smiles Canonical
- CC1(CCCC2(C1CCC3C2=CCC(C3)(C)C=C)C)CO
- Molecular Formula
- C20H32O
- Molecular Weight
- 288.4750
- Inchikey
- YSFNIVKHYKBKHI-SAETXWKOSA-N
- Inchi
- InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,9,15,17,21H,1,6-8,10-14H2,2-4H3/t15?,17?,18-,19-,20-/m0/s1
- Isomeric Smiles
- C[C@]1(CCC[C@@]2(C1CCC3C2=CC[C@](C3)(C)C=C)C)CO
- Cas Id
- Ob Score
- Mol Logp
- 5.1139
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acanthol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acanthol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acanthol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acanthol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
朝鲜五加
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAO XIAN WU JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Korean Acanthopanax*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1R,4aR,7S)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthren-1-yl)-methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
((1R,4aR,7S)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthren-1-yl)-methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
((1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
103462-24-4
Role
alias
Source
HERB_v2
Preferred
No
Name
103462-24-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50097212
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50097212
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL115590
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL115590
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12450173
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12450173
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
朝鲜五加CHAO XIAN WU JIAKorean Acanthopanax*((1R,4aR,7S)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthren-1-yl)-methanol((1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)methanol103462-24-4BDBM50097212CHEMBL115590SCHEMBL12450173[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014345
Npass
NPC222366
Tcmid
83
Pub Chem
9882419
Tcmbank
TCMBANKIN046987
Etcm Ingredient
Acanthol
Itcmdb Generated
ITX-INGREDIENT-798186168A91
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,9,15,17,21H,1,6-8,10-14H2,2-4H3/t15?,17?,18-,19-,20-/m0/s1
Mol Wt
288.475
Mol Log P
5.113900000000006
In Ch Ikey
YSFNIVKHYKBKHI-SAETXWKOSA-N
Tcm Name
朝鲜五加
Tcm Name2
CHAO XIAN WU JIA
Mol2 Path
/TCM_database/2007_3d_all/00083.mol2
Reference
4346
Num Hdonors
1
Tcm Name En
Korean Acanthopanax*
Drug Likeness
0.7
Num Hacceptors
1
Isomeric Smiles
C[C@]1(CCC[C@@]2(C1CCC3C2=CC[C@](C3)(C)C=C)C)CO
Canonical Smiles
CC1(CCCC2(C1CCC3C2=CCC(C3)(C)C=C)C)CO
Herb Alias Names
CHEMBL115590((1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)methanol[(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanolSCHEMBL12450173BDBM50097212((1R,4aR,7S)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthren-1-yl)-methanol103462-24-4
Molecular Weight
288.250
Molecular Weight
288.5 g/mol
Molecular Formula
C20H32O
Molecular Formula
C20H32O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.460
Quantitative Estimate Of Drug Likeness（Qed）
0.700