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
- 37249
- Core Entity Id
- 44609
- Source Entity Count
- 1
- Preferred Name
- Zingibertriol
- Name En
- Pubchem Id
- 102021581
- Smiles Canonical
- CC(C)C1CCC2(C(CCC(C2C1O)(C)O)O)C
- Molecular Formula
- C15H28O3
- Molecular Weight
- 256.3860
- Inchikey
- SFPWDWLORNWKSK-ZLCQRPCESA-N
- Inchi
- InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(14)12(10)17/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15+/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1CC[C@]2([C@@H](CC[C@@]([C@@H]2[C@H]1O)(C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.9415
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zingibertriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zingibertriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zingibertriol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
zingibertriol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048998
Tcmid
22990
Pub Chem
102021581
Tcmbank
TCMBANKIN045631
Etcm Ingredient
Zingibertriol
Itcmdb Generated
ITX-INGREDIENT-B66EC80A6BE3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(14)12(10)17/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15+/m0/s1
Mol Wt
256.386
Smiles
CC(C)C1CCC2(C(CCC(C2C1O)(C)O)O)C
Mol Log P
1.9415
In Ch Ikey
SFPWDWLORNWKSK-ZLCQRPCESA-N
Mol2 Path
/TCM_database/2007_3d_all/23006.mol2
Reference
4181
Num Hdonors
3
Drug Likeness
0.672
Num Hacceptors
3
Isomeric Smiles
CC(C)[C@@H]1CC[C@]2([C@@H](CC[C@@]([C@@H]2[C@H]1O)(C)O)O)C
Canonical Smiles
CC(C)C1CCC2(C(CCC(C2C1O)(C)O)O)C
Molecular Weight
256.200
Molecular Weight
256.38 g/mol
Molecular Formula
C15H28O3
Molecular Formula
C15H28O3
Molecular Formula
C15H28O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.044
Quantitative Estimate Of Drug Likeness（Qed）
0.672