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
- 23956
- Core Entity Id
- 29811
- Source Entity Count
- 1
- Preferred Name
- Kupitengester 3
- Name En
- Pubchem Id
- 5318878
- Smiles Canonical
- CC1CC(C(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C
- Molecular Formula
- C30H38O11
- Molecular Weight
- 574.6230
- Inchikey
- FMADZOPMALILRC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)25(40-27(35)21-11-9-8-10-12-21)29(15-36-17(2)31)26(39-20(5)34)24(38-19(4)33)22-14-30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3
- Isomeric Smiles
- CC1CC(C(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1639
- Num H Donors
- 0
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kupitengester 3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kupitengester 3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kupitengester 3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kupitengester 3
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032360
Npass
NPC54771
Tcmid
12334
Pub Chem
5318878
Tcmbank
TCMBANKIN031028
Etcm Ingredient
Kupitengester 3
Itcmdb Generated
ITX-INGREDIENT-C06C5B10DFF6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)25(40-27(35)21-11-9-8-10-12-21)29(15-36-17(2)31)26(39-20(5)34)24(38-19(4)33)22-14-30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3
Mol Wt
574.6230000000004
Smiles
CC1CC(C(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C
Mol Log P
3.163900000000001
In Ch Ikey
FMADZOPMALILRC-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.35
Num Hacceptors
11
Isomeric Smiles
CC1CC(C(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C
Canonical Smiles
CC1CC(C(C2(C13CC(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C
Molecular Weight
574.240
Molecular Formula
C30H38O11
Molecular Formula
C30H38O11
Molecular Formula
C30H38O11
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.350