Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34404
- Core Entity Id
- 41437
- Source Entity Count
- 1
- Preferred Name
- Tagalsin a
- Name En
- Pubchem Id
- 11522574
- Smiles Canonical
- CC1(CCC2(C(C1)CCC3(C2C=C(C(=O)C34CO4)O)C)C)C=C
- Molecular Formula
- C20H28O3
- Molecular Weight
- 316.4410
- Inchikey
- XJFGTYYCVFPPMQ-JXCDLVPQSA-N
- Inchi
- InChI=1S/C20H28O3/c1-5-17(2)8-9-18(3)13(11-17)6-7-19(4)15(18)10-14(21)16(22)20(19)12-23-20/h5,10,13,15,21H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18-,19-,20-/m0/s1
- Isomeric Smiles
- C[C@@]1(CC[C@]2([C@H](C1)CC[C@]3([C@@H]2C=C(C(=O)[C@@]34CO4)O)C)C)C=C
- Cas Id
- Ob Score
- Mol Logp
- 4.1950
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tagalsin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tagalsin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tagalsin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tagalsin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
角果木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAO GUO MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Ceriops
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
862588-79-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
862588-79-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2272139
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2272139
Role
alias
Source
HERB_v2
Preferred
No
Name
Tagalsin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tagalsin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tagalsin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro(5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane)-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
862588-80-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2272138
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
角果木JIAO GUO MUCommon Ceriops(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one862588-79-2CHEMBL2272139Tagalsin B(1R,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro(5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane)-2-one862588-80-5CHEMBL2272138
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045373HBIN045374
Npass
NPC26865
Tcmid
2058420585
Pub Chem
1152257411659687
Tcmbank
TCMBANKIN044146TCMBANKIN047362
Etcm Ingredient
Tagalsin ATagalsin B
Itcmdb Generated
ITX-INGREDIENT-7909425E0AACITX-INGREDIENT-7E4B84A57F98
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O3/c1-5-17(2)8-9-18(3)13(11-17)6-7-19(4)15(18)10-14(21)16(22)20(19)12-23-20/h5,10,13,15,21H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18-,19-,20-/m0/s1
Mol Wt
316.4410000000001
Smiles
CC1(CCC2(C(C1)CCC3(C2C=C(C(=O)C34CO4)O)C)C)C=C
Mol Log P
4.195000000000003
In Ch Ikey
XJFGTYYCVFPPMQ-JXCDLVPQSA-N
Tcm Name
角果木
Tcm Name2
JIAO GUO MU
Mol2 Path
/TCM_database/2007_3d_all/20600.mol2
Reference
5293
Num Hdonors
1
Tcm Name En
Common Ceriops
Drug Likeness
0.583
Num Hacceptors
3
Isomeric Smiles
C[C@@]1(CC[C@]2([C@H](C1)CC[C@]3([C@@H]2C=C(C(=O)[C@@]34CO4)O)C)C)C=C
Canonical Smiles
CC1(CCC2(C(C1)CCC3(C2C=C(C(=O)C34CO4)O)C)C)C=C
Herb Alias Names
(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one(1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro(5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane)-2-oneCHEMBL2272139862588-79-2
Molecular Weight
316.200
Molecular Weight
316.4 g/mol
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.421