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
- 19190
- Core Entity Id
- 24510
- Source Entity Count
- 1
- Preferred Name
- Fetisinine
- Name En
- Pubchem Id
- 12111957
- Smiles Canonical
- CC1=CC(=C(N=C1)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O)C)C)O
- Molecular Formula
- C27H39NO3
- Molecular Weight
- 425.6130
- Inchikey
- NMHCTUTYNGBHMC-FAXYALNOSA-N
- Inchi
- InChI=1S/C27H39NO3/c1-15-11-24(31)25(28-14-15)16(2)19-5-6-20-18-13-23(30)22-12-17(29)7-9-27(22,4)21(18)8-10-26(19,20)3/h11,14,16-22,29,31H,5-10,12-13H2,1-4H3/t16-,17+,18-,19+,20-,21-,22+,26+,27+/m0/s1
- Isomeric Smiles
- CC1=CC(=C(N=C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@H](C5)O)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3979
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fetisinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fetisinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fetisinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
fetisinine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026487
Npass
NPC57290
Tcmid
7793
Pub Chem
12111957
Tcmbank
TCMBANKIN037290
Etcm Ingredient
Fetisinine
Itcmdb Generated
ITX-INGREDIENT-B9EF42F4DE9C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H39NO3/c1-15-11-24(31)25(28-14-15)16(2)19-5-6-20-18-13-23(30)22-12-17(29)7-9-27(22,4)21(18)8-10-26(19,20)3/h11,14,16-22,29,31H,5-10,12-13H2,1-4H3/t16-,17+,18-,19+,20-,21-,22+,26+,27+/m0/s1
Mol Wt
425.6130000000002
Smiles
CC1=CC(=C(N=C1)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O)C)C)O
Mol Log P
5.397920000000007
In Ch Ikey
NMHCTUTYNGBHMC-FAXYALNOSA-N
Mol2 Path
/TCM_database/2007_3d_all/07794.mol2
Reference
3372
Num Hdonors
2
Drug Likeness
0.666
Num Hacceptors
4
Isomeric Smiles
CC1=CC(=C(N=C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@H](C5)O)C)C)O
Canonical Smiles
CC1=CC(=C(N=C1)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O)C)C)O
Molecular Weight
425.290
Molecular Weight
425.6 g/mol
Molecular Formula
C27H39NO3
Molecular Formula
C27H39NO3
Molecular Formula
C27H39NO3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.666