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
- 6371
- Core Entity Id
- 10260
- Source Entity Count
- 1
- Preferred Name
- (4s)-2,6,10-bisabolatrien-4-ol-1-one
- Name En
- Pubchem Id
- 10059937
- Smiles Canonical
- CC1=CC(=O)C(=C(C)CCC=C(C)C)CC1O
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- XYLPDPPGAMCDQW-CMPYXILNSA-N
- Inchi
- InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,14,16H,5,7,9H2,1-4H3/b13-11+/t14-/m0/s1
- Isomeric Smiles
- CC1=CC(=O)/C(=C(\C)/CCC=C(C)C)/C[C@@H]1O
- Cas Id
- Ob Score
- Mol Logp
- 3.3293
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(4S)-2,6,10-Bisabolatrien-4-ol-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4S)-2,6,10-Bisabolatrien-4-ol-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4s)-2,6,10-bisabolatrien-4-ol-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4s)-2,6,10-bisabolatrien-4-ol-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
日本柳杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN LIU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Cedar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
日本柳杉RI BEN LIU SHANJapanese Cedar
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010880
Npass
NPC228354
Tcmid
2410
Pub Chem
10059937
Tcmbank
TCMBANKIN049394
Etcm Ingredient
(4S)-2,6,10-Bisabolatrien-4-ol-1-one
Itcmdb Generated
ITX-INGREDIENT-3E5287425F29
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,14,16H,5,7,9H2,1-4H3/b13-11+/t14-/m0/s1
Mol Wt
234.339
Mol Log P
3.329300000000002
In Ch Ikey
XYLPDPPGAMCDQW-CMPYXILNSA-N
Tcm Name
日本柳杉
Tcm Name2
RI BEN LIU SHAN
Mol2 Path
/TCM_database/2007_3d_all/02410.mol2
Reference
4279
Num Hdonors
1
Tcm Name En
Japanese Cedar
Drug Likeness
0.6
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=O)/C(=C(\C)/CCC=C(C)C)/C[C@@H]1O
Canonical Smiles
CC1=CC(=O)C(=C(C)CCC=C(C)C)CC1O
Molecular Weight
234.160
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.917
Quantitative Estimate Of Drug Likeness（Qed）
0.603