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
- 23955
- Core Entity Id
- 29810
- Source Entity Count
- 1
- Preferred Name
- Kupitengester 2
- Name En
- Pubchem Id
- 5318877
- Smiles Canonical
- CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C4=CN=CC=C4)C(O3)(C)C)COC(=O)C)OC(=O)C5=CC=CC=C5
- Molecular Formula
- C32H37NO9
- Molecular Weight
- 579.6460
- Inchikey
- LZNSJZIULKYEKR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H37NO9/c1-19-13-14-25(40-28(36)22-10-7-6-8-11-22)31(18-38-20(2)34)27(39-21(3)35)26(24-16-32(19,31)42-30(24,4)5)41-29(37)23-12-9-15-33-17-23/h6-12,15,17,19,24-27H,13-14,16,18H2,1-5H3
- Isomeric Smiles
- CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C4=CN=CC=C4)C(O3)(C)C)COC(=O)C)OC(=O)C5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 4.3112
- Num H Donors
- 0
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kupitengester 2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kupitengester 2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kupitengester 2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kupitengester 2
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032359
Npass
NPC160997
Tcmid
12333
Pub Chem
5318877
Tcmbank
TCMBANKIN023168
Etcm Ingredient
Kupitengester 2
Itcmdb Generated
ITX-INGREDIENT-5F163897FA8D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H37NO9/c1-19-13-14-25(40-28(36)22-10-7-6-8-11-22)31(18-38-20(2)34)27(39-21(3)35)26(24-16-32(19,31)42-30(24,4)5)41-29(37)23-12-9-15-33-17-23/h6-12,15,17,19,24-27H,13-14,16,18H2,1-5H3
Mol Wt
579.6460000000003
Smiles
CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C4=CN=CC=C4)C(O3)(C)C)COC(=O)C)OC(=O)C5=CC=CC=C5
Mol Log P
4.311200000000004
In Ch Ikey
LZNSJZIULKYEKR-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.346
Num Hacceptors
10
Isomeric Smiles
CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C4=CN=CC=C4)C(O3)(C)C)COC(=O)C)OC(=O)C5=CC=CC=C5
Canonical Smiles
CC1CCC(C2(C13CC(C(C2OC(=O)C)OC(=O)C4=CN=CC=C4)C(O3)(C)C)COC(=O)C)OC(=O)C5=CC=CC=C5
Molecular Weight
579.250
Molecular Formula
C32H37NO9
Molecular Formula
C32H37NO9
Molecular Formula
C32H37NO9
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.051
Quantitative Estimate Of Drug Likeness（Qed）
0.346