Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23954
- Core Entity Id
- 29809
- Source Entity Count
- 1
- Preferred Name
- Kupitengester 1
- Name En
- Pubchem Id
- 5318876
- Smiles Canonical
- CC1CCC(C2(C13C(C(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)COC(=O)C5=CN=CC=C5)OC(=O)C
- Molecular Formula
- C34H39NO11
- Molecular Weight
- 637.6820
- Inchikey
- IZPGMPCNQJBLII-UHFFFAOYSA-N
- Inchi
- InChI=1S/C34H39NO11/c1-19-14-15-25(42-20(2)36)33(18-41-30(39)24-13-10-16-35-17-24)29(44-22(4)38)27(43-21(3)37)26-28(34(19,33)46-32(26,5)6)45-31(40)23-11-8-7-9-12-23/h7-13,16-17,19,25-29H,14-15,18H2,1-6H3
- Isomeric Smiles
- CC1CCC(C2(C13C(C(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)COC(=O)C5=CN=CC=C5)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8528
- Num H Donors
- 0
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kupitengester 1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kupitengester 1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kupitengester 1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kupitengester 1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kupitengester 1
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032358
Npass
NPC284509
Tcmid
12332
Sym Map
SMIT24939
Pub Chem
5318876
Tcmbank
TCMBANKIN004063
Etcm Ingredient
Kupitengester 1
Itcmdb Generated
ITX-INGREDIENT-01859AEB7C12ITX-INGREDIENT-25C816749BDF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C34H39NO11/c1-19-14-15-25(42-20(2)36)33(18-41-30(39)24-13-10-16-35-17-24)29(44-22(4)38)27(43-21(3)37)26-28(34(19,33)46-32(26,5)6)45-31(40)23-11-8-7-9-12-23/h7-13,16-17,19,25-29H,14-15,18H2,1-6H3
Mol Wt
637.6820000000002
Smiles
CC1CCC(C2(C13C(C(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)COC(=O)C5=CN=CC=C5)OC(=O)C
Mol Log P
3.852800000000003
Version
v2
In Ch Ikey
IZPGMPCNQJBLII-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.305
Num Hacceptors
12
Isomeric Smiles
CC1CCC(C2(C13C(C(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)COC(=O)C5=CN=CC=C5)OC(=O)C
Canonical Smiles
CC1CCC(C2(C13C(C(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)OC(=O)C4=CC=CC=C4)COC(=O)C5=CN=CC=C5)OC(=O)C
Molecular Weight
637.250
Molecular Formula
C34H39NO11
Molecular Formula
C34H39NO11
Molecular Formula
C34H39NO11
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.034
Quantitative Estimate Of Drug Likeness（Qed）
0.305