Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34227
- Core Entity Id
- 41240
- Source Entity Count
- 1
- Preferred Name
- Surangin a
- Name En
- Pubchem Id
- 5321563
- Smiles Canonical
- CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)CC=C(C)CCC=C(C)C)O
- Molecular Formula
- C27H36O5
- Molecular Weight
- 440.5800
- Inchikey
- HTVCZGDEKPMUHH-GHRIWEEISA-N
- Inchi
- InChI=1S/C27H36O5/c1-7-10-19-15-21(28)32-27-22(19)25(30)20(14-13-17(5)12-9-11-16(3)4)26(31)23(27)24(29)18(6)8-2/h11,13,15,18,30-31H,7-10,12,14H2,1-6H3/b17-13+
- Isomeric Smiles
- CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)C/C=C(\C)/CCC=C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.6207
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Surangin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Surangin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Surangin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
surangin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
28590-77-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
28590-77-4
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
28590-77-4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045155
Npass
NPC96192
Tcmid
20473
Tcm Id
23983699
Pub Chem
5321563
Tcmbank
TCMBANKIN019146
Etcm Ingredient
Surangin A
Itcmdb Generated
ITX-INGREDIENT-4E156D85C22E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H36O5/c1-7-10-19-15-21(28)32-27-22(19)25(30)20(14-13-17(5)12-9-11-16(3)4)26(31)23(27)24(29)18(6)8-2/h11,13,15,18,30-31H,7-10,12,14H2,1-6H3/b17-13+
Mol Wt
440.5800000000002
Smiles
CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)CC=C(C)CCC=C(C)C)O
Mol Log P
6.620700000000007
In Ch Ikey
HTVCZGDEKPMUHH-GHRIWEEISA-N
Num Hdonors
2
Drug Likeness
0.246
Num Hacceptors
5
Isomeric Smiles
CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)C/C=C(\C)/CCC=C(C)C)O
Canonical Smiles
CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)CC=C(C)CCC=C(C)C)O
Herb Alias Names
28590-77-4
Molecular Weight
440.260
Molecular Weight
440.6 g/mol
Molecular Formula
C27H36O5
Molecular Formula
C27H36O5
Molecular Formula
C27H36O5
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.129
Quantitative Estimate Of Drug Likeness（Qed）
0.246