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
- 23358
- Core Entity Id
- 29147
- Source Entity Count
- 1
- Preferred Name
- Juncin o
- Name En
- Pubchem Id
- 11296988
- Smiles Canonical
- CC1C(=O)OC2C1(C(C3C(C(C=CC(=C)C2Cl)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
- Molecular Formula
- C33H43ClO14
- Molecular Weight
- 699.1460
- Inchikey
- ISFPRQNTHBRRDU-UEAWHXESSA-N
- Inchi
- InChI=1S/C33H43ClO14/c1-14(2)12-22(39)47-24-27(44-18(6)36)31(9)21(43-17(5)35)11-10-15(3)23(34)26-33(41,16(4)30(40)48-26)29(46-20(8)38)25(31)32(13-42-32)28(24)45-19(7)37/h10-11,14,16,21,23-29,41H,3,12-13H2,1-2,4-9H3/b11-10-/t16-,21-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33-/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C)[C@@H]2Cl)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1022
- Num H Donors
- 1
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Juncin O
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juncin o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Juncin o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
juncin o
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,15R,16R,17R)-2,12,14,16-Tetraacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-15-yl] 3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,15R,16R,17R)-2,12,14,16-Tetraacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-15-yl] 3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,15R,16R,17R)-2,12,14,16-Tetraacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-15-yl] 3-methylbutanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031645
Npass
NPC127723
Tcmid
11952
Pub Chem
1129698821593934
Tcmbank
TCMBANKIN042203
Etcm Ingredient
Juncin O
Itcmdb Generated
ITX-INGREDIENT-E1E34097467F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H43ClO14/c1-14(2)12-22(39)47-24-27(44-18(6)36)31(9)21(43-17(5)35)11-10-15(3)23(34)26-33(41,16(4)30(40)48-26)29(46-20(8)38)25(31)32(13-42-32)28(24)45-19(7)37/h10-11,14,16,21,23-29,41H,3,12-13H2,1-2,4-9H3/b11-10-/t16-,21-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33-/m0/s1
Mol Wt
699.1460000000003
Smiles
CC1C(=O)OC2C1(C(C3C(C(C=CC(=C)C2Cl)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
Mol Log P
2.102200000000001
In Ch Ikey
ISFPRQNTHBRRDU-UEAWHXESSA-N
Mol2 Path
/TCM_database/2007_3d_all/11955.mol2
Reference
4781
Num Hdonors
1
Drug Likeness
0.176
Num Hacceptors
14
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C)[C@@H]2Cl)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
Canonical Smiles
CC1C(=O)OC2C1(C(C3C(C(C=CC(=C)C2Cl)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
Herb Alias Names
[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,15R,16R,17R)-2,12,14,16-Tetraacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-15-yl] 3-methylbutanoate
Molecular Weight
698.230
Molecular Weight
699.1 g/mol
Molecular Formula
C33H43ClO14
Molecular Formula
C33H43ClO14
Molecular Formula
C33H43ClO14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.078
Quantitative Estimate Of Drug Likeness（Qed）
0.176