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
- 9433
- Core Entity Id
- 13654
- Source Entity Count
- 1
- Preferred Name
- Acetoxytoonacilin
- Name En
- Pubchem Id
- 11972299
- Smiles Canonical
- CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)C)C)C4=COC=C4)C5(C=CC(=O)C(C5C(C(=O)OC)OC(=O)C)(C)C)C
- Molecular Formula
- C33H40O11
- Molecular Weight
- 612.6720
- Inchikey
- GOWCMMCJYJFDFC-HNWKPIFUSA-N
- Inchi
- InChI=1S/C33H40O11/c1-16-24(31(7)12-10-22(37)30(5,6)27(31)26(29(38)39-9)42-18(3)35)25(41-17(2)34)28(43-19(4)36)32(8)21(20-11-13-40-15-20)14-23-33(16,32)44-23/h10-13,15,21,23-28H,1,14H2,2-9H3/t21?,23-,24?,25?,26?,27?,28?,31-,32?,33-/m1/s1
- Isomeric Smiles
- CC(=O)OC1C(C(=C)[C@]23[C@H](O2)CC(C3(C1OC(=O)C)C)C4=COC=C4)[C@]5(C=CC(=O)C(C5C(C(=O)OC)OC(=O)C)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8525
- Num H Donors
- 0
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetoxytoonacilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetoxytoonacilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acetoxytoonacilin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014436
Npass
NPC8638
Tcmid
290
Tcm Id
243827226
Pub Chem
11972299
Tcmbank
TCMBANKIN013099
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H40O11/c1-16-24(31(7)12-10-22(37)30(5,6)27(31)26(29(38)39-9)42-18(3)35)25(41-17(2)34)28(43-19(4)36)32(8)21(20-11-13-40-15-20)14-23-33(16,32)44-23/h10-13,15,21,23-28H,1,14H2,2-9H3/t21?,23-,24?,25?,26?,27?,28?,31-,32?,33-/m1/s1
Mol Wt
612.6720000000001
Smiles
CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)C)C)C4=COC=C4)C5(C=CC(=O)C(C5C(C(=O)OC)OC(=O)C)(C)C)C
Mol Log P
3.852500000000003
In Ch Ikey
GOWCMMCJYJFDFC-HNWKPIFUSA-N
Num Hdonors
0
Drug Likeness
0.191
Num Hacceptors
11
Isomeric Smiles
CC(=O)OC1C(C(=C)[C@]23[C@H](O2)CC(C3(C1OC(=O)C)C)C4=COC=C4)[C@]5(C=CC(=O)C(C5C(C(=O)OC)OC(=O)C)(C)C)C
Canonical Smiles
CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)C)C)C4=COC=C4)C5(C=CC(=O)C(C5C(C(=O)OC)OC(=O)C)(C)C)C
Molecular Weight
0
Molecular Formula
C33H40O11
Molecular Formula
C33H40O11
Num Rotatable Bonds
7