Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33070
- Core Entity Id
- 39951
- Source Entity Count
- 1
- Preferred Name
- Sendanone acetate
- Name En
- Pubchem Id
- 5321231
- Smiles Canonical
- CC(=O)OC1C(CC(O1)C2C(O2)(C)C)C3CCC4(C3(CCC5C4=CCC6C5(CCC(=O)C6(C)C)C)C)C
- Molecular Formula
- C32H48O5
- Molecular Weight
- 512.7310
- Inchikey
- YIEYBMFKRXRFGE-HCYBBZOISA-N
- Inchi
- InChI=1S/C32H48O5/c1-18(33)35-27-19(17-23(36-27)26-29(4,5)37-26)20-11-15-32(8)22-9-10-24-28(2,3)25(34)13-14-30(24,6)21(22)12-16-31(20,32)7/h9,19-21,23-24,26-27H,10-17H2,1-8H3/t19?,20?,21?,23?,24?,26?,27?,30-,31?,32?/m1/s1
- Isomeric Smiles
- CC(=O)OC1C(CC(O1)C2C(O2)(C)C)C3CCC4(C3(CCC5C4=CCC6[C@@]5(CCC(=O)C6(C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.6324
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sendanone Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sendanone acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sendanone acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sendanone acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sendanone acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1NT0C1
Role
alias
Source
TCMBank
Preferred
No
Name
[5-(3,3-dimethyloxiran-2-yl)-3-[(10R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1NT0C1[5-(3,3-dimethyloxiran-2-yl)-3-[(10R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043692
Npass
NPC182076
Tcmid
19690
Sym Map
SMIT17663
Pub Chem
5321231
Tcmbank
TCMBANKIN034482
Etcm Ingredient
Sendanone acetate
Itcmdb Generated
ITX-INGREDIENT-D9C4449BCD50
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H48O5/c1-18(33)35-27-19(17-23(36-27)26-29(4,5)37-26)20-11-15-32(8)22-9-10-24-28(2,3)25(34)13-14-30(24,6)21(22)12-16-31(20,32)7/h9,19-21,23-24,26-27H,10-17H2,1-8H3/t19?,20?,21?,23?,24?,26?,27?,30-,31?,32?/m1/s1
Mol Wt
512.7310000000004
Smiles
CC(=O)OC1C(CC(O1)C2C(O2)(C)C)C3CCC4(C3(CCC5C4=CCC6C5(CCC(=O)C6(C)C)C)C)C
Mol Log P
6.632400000000008
Version
v1,v2
In Ch Ikey
YIEYBMFKRXRFGE-HCYBBZOISA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.241
Num Hacceptors
5
Isomeric Smiles
CC(=O)OC1C(CC(O1)C2C(O2)(C)C)C3CCC4(C3(CCC5C4=CCC6[C@@]5(CCC(=O)C6(C)C)C)C)C
Canonical Smiles
CC(=O)OC1C(CC(O1)C2C(O2)(C)C)C3CCC4(C3(CCC5C4=CCC6C5(CCC(=O)C6(C)C)C)C)C
Molecular Weight
512.350
Molecular Formula
C32H48O5
Molecular Formula
C32H48O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.830
Quantitative Estimate Of Drug Likeness（Qed）
0.241