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
- 34407
- Core Entity Id
- 41441
- Source Entity Count
- 1
- Preferred Name
- Tagalsin h
- Name En
- Pubchem Id
- 11716476
- Smiles Canonical
- CC(=O)C1(CCC2CC(CCC2(C1CC(=O)O)C)(C)C=C)C
- Molecular Formula
- C19H30O3
- Molecular Weight
- 306.4460
- Inchikey
- ZWZOZRNYABZXCN-JAQSECSASA-N
- Inchi
- InChI=1S/C19H30O3/c1-6-17(3)9-10-19(5)14(12-17)7-8-18(4,13(2)20)15(19)11-16(21)22/h6,14-15H,1,7-12H2,2-5H3,(H,21,22)/t14-,15-,17-,18+,19-/m0/s1
- Isomeric Smiles
- CC(=O)[C@]1(CC[C@H]2C[C@@](CC[C@@]2([C@H]1CC(=O)O)C)(C)C=C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4651
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tagalsin H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tagalsin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tagalsin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tagalsin h
Role
preferred
Source
itcmdb_public
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
2-((1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
862588-86-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
862588-86-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2272137
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2272137
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
角果木JIAO GUO MUCommon Ceriops2-((1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl)acetic acid2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid862588-86-1CHEMBL2272137
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045380
Npass
NPC177826
Tcmid
20591
Pub Chem
11716476
Tcmbank
TCMBANKIN042282
Etcm Ingredient
Tagalsin H
Itcmdb Generated
ITX-INGREDIENT-54221203A839
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H30O3/c1-6-17(3)9-10-19(5)14(12-17)7-8-18(4,13(2)20)15(19)11-16(21)22/h6,14-15H,1,7-12H2,2-5H3,(H,21,22)/t14-,15-,17-,18+,19-/m0/s1
Mol Wt
306.446
Mol Log P
4.465100000000004
In Ch Ikey
ZWZOZRNYABZXCN-JAQSECSASA-N
Tcm Name
角果木
Tcm Name2
JIAO GUO MU
Mol2 Path
/TCM_database/2007_3d_all/20607.mol2
Reference
5293
Num Hdonors
1
Tcm Name En
Common Ceriops
Drug Likeness
0.78
Num Hacceptors
2
Isomeric Smiles
CC(=O)[C@]1(CC[C@H]2C[C@@](CC[C@@]2([C@H]1CC(=O)O)C)(C)C=C)C
Canonical Smiles
CC(=O)C1(CCC2CC(CCC2(C1CC(=O)O)C)(C)C=C)C
Herb Alias Names
2-((1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl)acetic acid2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-ethenyl-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acidCHEMBL2272137862588-86-1
Molecular Weight
306.220
Molecular Weight
306.4 g/mol
Molecular Formula
C19H30O3
Molecular Formula
C19H30O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.070
Quantitative Estimate Of Drug Likeness（Qed）
0.780