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
- 17580
- Core Entity Id
- 22711
- Source Entity Count
- 1
- Preferred Name
- Draconina
- Name En
- Pubchem Id
- 10854922
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC18C(C(C(=C)CO8)O)O
- Molecular Formula
- C44H64O17
- Molecular Weight
- 864.9790
- Inchikey
- MBDYQOIVJMSYGC-KOSUSYEFSA-N
- Inchi
- InChI=1S/C44H64O17/c1-18-16-54-44(39(52)33(18)50)19(2)32-30(61-44)15-28-26-10-9-24-13-25(48)14-31(43(24,8)27(26)11-12-42(28,32)7)59-40-36(34(51)29(49)17-53-40)60-41-38(58-23(6)47)37(57-22(5)46)35(20(3)55-41)56-21(4)45/h9,19-20,25-41,48-52H,1,10-17H2,2-8H3/t19-,20-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)O[C@]18[C@H]([C@H](C(=C)CO8)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5739
- Num H Donors
- 5
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Draconin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Draconina
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Draconina
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
draconina
Role
preferred
Source
TCMBank
Preferred
Yes
Name
565205-14-3
Role
alias
Source
HERB_v2
Preferred
No
Name
565205-14-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL525243
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL525243
Role
alias
Source
HERB_v2
Preferred
No
Name
DRACONIN A
Role
alias
Source
HERB_v2
Preferred
No
Name
DRACONIN A
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Draconin A565205-14-3CHEMBL525243[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024460
Npass
NPC476085
Tcmid
6575
Pub Chem
10854922
Tcmbank
TCMBANKIN046414
Etcm Ingredient
Draconin A
Itcmdb Generated
ITX-INGREDIENT-F072B3F452E2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H64O17/c1-18-16-54-44(39(52)33(18)50)19(2)32-30(61-44)15-28-26-10-9-24-13-25(48)14-31(43(24,8)27(26)11-12-42(28,32)7)59-40-36(34(51)29(49)17-53-40)60-41-38(58-23(6)47)37(57-22(5)46)35(20(3)55-41)56-21(4)45/h9,19-20,25-41,48-52H,1,10-17H2,2-8H3/t19-,20-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-/m0/s1
Mol Wt
864.979
Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC18C(C(C(=C)CO8)O)O
Mol Log P
1.573900000000004
In Ch Ikey
MBDYQOIVJMSYGC-KOSUSYEFSA-N
Mol2 Path
/TCM_database/2007_3d_all/06576.mol2
Reference
4696
Num Hdonors
5
Drug Likeness
0.139
Num Hacceptors
17
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)O[C@]18[C@H]([C@H](C(=C)CO8)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC18C(C(C(=C)CO8)O)O
Herb Alias Names
DRACONIN A[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate((2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-((2S,3R,4S,5S)-4,5-dihydroxy-2-((1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-14-yl)oxyoxan-3-yl)oxy-2-methyloxan-3-yl) acetateCHEMBL525243565205-14-3
Molecular Weight
864.410
Molecular Weight
865 g/mol
Molecular Formula
C44H64O17
Molecular Formula
C44H64O17
Molecular Formula
C44H64O17
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.654
Quantitative Estimate Of Drug Likeness（Qed）
0.139