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
- 17814
- Core Entity Id
- 22973
- Source Entity Count
- 1
- Preferred Name
- Ebeietinone
- Name En
- Pubchem Id
- 5316982
- Smiles Canonical
- CC1CCC(=NC1)C(C)C2CCC3C2(CCC4C3CC(=O)C5(C4(CCC(C5)O)C)O)C
- Molecular Formula
- C27H43NO3
- Molecular Weight
- 429.6450
- Inchikey
- OXSDZAAZDQVKSD-OZZCYSRFSA-N
- Inchi
- InChI=1S/C27H43NO3/c1-16-5-8-23(28-15-16)17(2)20-6-7-21-19-13-24(30)27(31)14-18(29)9-12-26(27,4)22(19)10-11-25(20,21)3/h16-22,29,31H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,25+,26+,27+/m0/s1
- Isomeric Smiles
- C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@]5([C@@]4(CC[C@@H](C5)O)C)O)C
- Cas Id
- 143114-79-8
- Ob Score
- Mol Logp
- 4.8071
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ebeietinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ebeietinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ebeietinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ebeietinone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
143114-79-8
Herb
HBIN024754
Npass
NPC254506
Tcmid
6658
Tcm Id
4706
Pub Chem
5316982
Tcmbank
TCMBANKIN050287
Etcm Ingredient
Ebeietinone
Itcmdb Generated
ITX-INGREDIENT-65502C35B14D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H43NO3/c1-16-5-8-23(28-15-16)17(2)20-6-7-21-19-13-24(30)27(31)14-18(29)9-12-26(27,4)22(19)10-11-25(20,21)3/h16-22,29,31H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,25+,26+,27+/m0/s1
Mol Wt
429.6450000000003
Cas Id
143114-79-8
Smiles
CC1CCC(=NC1)C(C)C2CCC3C2(CCC4C3CC(=O)C5(C4(CCC(C5)O)C)O)C
Mol Log P
4.807100000000006
In Ch Ikey
OXSDZAAZDQVKSD-OZZCYSRFSA-N
Mol2 Path
/TCM_database/2007_3d_all/06659.mol2
Reference
2201
Num Hdonors
2
Drug Likeness
0.662
Num Hacceptors
4
Isomeric Smiles
C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@]5([C@@]4(CC[C@@H](C5)O)C)O)C
Canonical Smiles
CC1CCC(=NC1)C(C)C2CCC3C2(CCC4C3CC(=O)C5(C4(CCC(C5)O)C)O)C
Molecular Weight
429.320
Molecular Weight
429.64
Molecular Formula
C27H43NO3
Molecular Formula
C27H43NO3
Molecular Formula
C27H43NO3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.662