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
- 34406
- Core Entity Id
- 41440
- Source Entity Count
- 1
- Preferred Name
- Tagalsin g
- Name En
- Pubchem Id
- 11659464
- Smiles Canonical
- CC1=C(C(=O)CC2C1(CCC3C2(CCC(C3)(C)C=C)C)C)O
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- GJYCSCFUJNJVHU-IHXHSXLNSA-N
- Inchi
- InChI=1S/C20H30O2/c1-6-18(3)9-10-20(5)14(12-18)7-8-19(4)13(2)17(22)15(21)11-16(19)20/h6,14,16,22H,1,7-12H2,2-5H3/t14-,16-,18-,19+,20-/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)C[C@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@](C3)(C)C=C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.2062
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tagalsin G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tagalsin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tagalsin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tagalsin g
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045379
Npass
NPC236563
Tcmid
20590
Pub Chem
11659464
Tcmbank
TCMBANKIN037208
Etcm Ingredient
Tagalsin G
Itcmdb Generated
ITX-INGREDIENT-7160910A3845
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O2/c1-6-18(3)9-10-20(5)14(12-18)7-8-19(4)13(2)17(22)15(21)11-16(19)20/h6,14,16,22H,1,7-12H2,2-5H3/t14-,16-,18-,19+,20-/m0/s1
Mol Wt
302.458
Smiles
CC1=C(C(=O)CC2C1(CCC3C2(CCC(C3)(C)C=C)C)C)O
Mol Log P
5.206200000000005
In Ch Ikey
GJYCSCFUJNJVHU-IHXHSXLNSA-N
Mol2 Path
/TCM_database/2007_3d_all/20606.mol2
Reference
5293
Num Hdonors
1
Drug Likeness
0.675
Num Hacceptors
2
Isomeric Smiles
CC1=C(C(=O)C[C@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@](C3)(C)C=C)C)C)O
Canonical Smiles
CC1=C(C(=O)CC2C1(CCC3C2(CCC(C3)(C)C=C)C)C)O
Molecular Weight
302.220
Molecular Weight
302.5 g/mol
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.856
Quantitative Estimate Of Drug Likeness（Qed）
0.525