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
- 34405
- Core Entity Id
- 41439
- Source Entity Count
- 1
- Preferred Name
- Tagalsin f
- Name En
- Pubchem Id
- 101743576
- Smiles Canonical
- CC1(CCC2(C(C1)CCC3(C2CCC(=O)C3=CO)C)C)C=C
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- NNZPKJGWSFLBKX-BSKKOURMSA-N
- Inchi
- InChI=1S/C20H30O2/c1-5-18(2)10-11-19(3)14(12-18)8-9-20(4)15(13-21)16(22)6-7-17(19)20/h5,13-14,17,21H,1,6-12H2,2-4H3/b15-13+/t14-,17+,18-,19-,20+/m0/s1
- Isomeric Smiles
- C[C@@]1(CC[C@]2([C@H](C1)CC[C@]\3([C@@H]2CCC(=O)/C3=C\O)C)C)C=C
- Cas Id
- Ob Score
- Mol Logp
- 5.2062
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tagalsin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tagalsin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tagalsin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tagalsin f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1Z,4aR,4bS,7S,8aS,10aS)-7-ethenyl-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1Z,4aR,4bS,7S,8aS,10aS)-7-ethenyl-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Ethenyl-1-((Z)-hydroxymethylidene)-4b,7,10a-trimethylperhydrophenanthren-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Ethenyl-1-[(Z)-hydroxymethylidene]-4b,7,10a-trimethylperhydrophenanthren-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
862588-84-9
Role
alias
Source
HERB_v2
Preferred
No
Name
862588-84-9
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1Z,4aR,4bS,7S,8aS,10aS)-7-ethenyl-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one7-Ethenyl-1-((Z)-hydroxymethylidene)-4b,7,10a-trimethylperhydrophenanthren-2-one7-Ethenyl-1-[(Z)-hydroxymethylidene]-4b,7,10a-trimethylperhydrophenanthren-2-one862588-84-9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045378
Tcmid
20589
Pub Chem
10174357611638038
Tcmbank
TCMBANKIN043808
Etcm Ingredient
Tagalsin F
Itcmdb Generated
ITX-INGREDIENT-D147B34B23E6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O2/c1-5-18(2)10-11-19(3)14(12-18)8-9-20(4)15(13-21)16(22)6-7-17(19)20/h5,13-14,17,21H,1,6-12H2,2-4H3/b15-13+/t14-,17+,18-,19-,20+/m0/s1
Mol Wt
302.4580000000001
Smiles
CC1(CCC2(C(C1)CCC3(C2CCC(=O)C3=CO)C)C)C=C
Mol Log P
5.206200000000005
In Ch Ikey
NNZPKJGWSFLBKX-BSKKOURMSA-N
Mol2 Path
/TCM_database/2007_3d_all/20605.mol2
Reference
5293
Num Hdonors
1
Drug Likeness
0.41
Num Hacceptors
2
Isomeric Smiles
C[C@@]1(CC[C@]2([C@H](C1)CC[C@]\3([C@@H]2CCC(=O)/C3=C\O)C)C)C=C
Canonical Smiles
CC1(CCC2(C(C1)CCC3(C2CCC(=O)C3=CO)C)C)C=C
Herb Alias Names
7-Ethenyl-1-[(Z)-hydroxymethylidene]-4b,7,10a-trimethylperhydrophenanthren-2-one7-Ethenyl-1-((Z)-hydroxymethylidene)-4b,7,10a-trimethylperhydrophenanthren-2-one(1Z,4aR,4bS,7S,8aS,10aS)-7-ethenyl-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one862588-84-9
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)
0.642
Quantitative Estimate Of Drug Likeness（Qed）
0.425