Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19512
- Core Entity Id
- 24871
- Source Entity Count
- 1
- Preferred Name
- Furanopinguisanol
- Name En
- Pubchem Id
- 58595144
- Smiles Canonical
- CC1C2C(C(=O)N2C(=C1SC3CN(C3)C4=NC(=CS4)C(=O)NC(C(C)C)C(=O)[O-])C(=O)[O-])C(C)O
- Molecular Formula
- C22H26N4O7S2-2
- Molecular Weight
- 522.6050
- Inchikey
- CAXQAVZTSDCGRN-HGUIZCDCSA-L
- Inchi
- InChI=1S/C22H28N4O7S2/c1-8(2)14(20(30)31)24-18(28)12-7-34-22(23-12)25-5-11(6-25)35-17-9(3)15-13(10(4)27)19(29)26(15)16(17)21(32)33/h7-11,13-15,27H,5-6H2,1-4H3,(H,24,28)(H,30,31)(H,32,33)/p-2/t9-,10-,13-,14+,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN(C3)C4=NC(=CS4)C(=O)N[C@@H](C(C)C)C(=O)[O-])C(=O)[O-])[C@@H](C)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6118
- Num H Donors
- 2
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Furanopinguisanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Furanopinguisanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Furanopinguisanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
furanopinguisanol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026870
Tcmid
8021
Pub Chem
58595144
Tcmbank
TCMBANKIN048699
Etcm Ingredient
Furanopinguisanol
Itcmdb Generated
ITX-INGREDIENT-528E073F5F35
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28N4O7S2/c1-8(2)14(20(30)31)24-18(28)12-7-34-22(23-12)25-5-11(6-25)35-17-9(3)15-13(10(4)27)19(29)26(15)16(17)21(32)33/h7-11,13-15,27H,5-6H2,1-4H3,(H,24,28)(H,30,31)(H,32,33)/p-2/t9-,10-,13-,14+,15-/m1/s1
Mol Wt
522.6050000000002
Smiles
CC1C2C(C(=O)N2C(=C1SC3CN(C3)C4=NC(=CS4)C(=O)NC(C(C)C)C(=O)[O-])C(=O)[O-])C(C)O
Mol Log P
-1.611799999999996
In Ch Ikey
CAXQAVZTSDCGRN-HGUIZCDCSA-L
Mol2 Path
/TCM_database/2007_3d_all/08022.mol2
Reference
3909
Num Hdonors
2
Drug Likeness
0.36
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN(C3)C4=NC(=CS4)C(=O)N[C@@H](C(C)C)C(=O)[O-])C(=O)[O-])[C@@H](C)O
Canonical Smiles
CC1C2C(C(=O)N2C(=C1SC3CN(C3)C4=NC(=CS4)C(=O)NC(C(C)C)C(=O)[O-])C(=O)[O-])C(C)O
Molecular Weight
234.160
Molecular Formula
C15H22O2
Molecular Formula
C22H26N4O7S2-2
Molecular Formula
C22H26N4O7S2-2
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.816
Quantitative Estimate Of Drug Likeness（Qed）
0.739