ITCMDBv1
IngredientID 23360

Juncin q

C26H34O13

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23360
Core Entity Id
29149
Source Entity Count
1
Preferred Name
Juncin q
Name En
Pubchem Id
11455696
Smiles Canonical
CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)CO)OC(=O)C)(C(C(C(C34CO4)O)OC(=O)C)O)C)OC(=O)C)O
Molecular Formula
C26H34O13
Molecular Weight
554.5450
Inchikey
JSWVJKXNZNIPHT-YBYHWMLJSA-N
Inchi
InChI=1S/C26H34O13/c1-11-23(33)39-17-8-15(9-27)6-7-16(36-12(2)28)24(5)19(22(26(11,17)34)38-14(4)30)25(10-35-25)21(32)18(20(24)31)37-13(3)29/h6-8,11,16-22,27,31-32,34H,9-10H2,1-5H3/b7-6-,15-8+/t11-,16-,17-,18+,19+,20-,21+,22-,24+,25-,26-/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(=C2)\CO)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)O)OC(=O)C)O)C)OC(=O)C)O
Cas Id
Ob Score
Mol Logp
-1.3105
Num H Donors
4
Num H Acceptors
13
Num Rotatable Bonds
4
Drug Likeness
0.1820
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Juncin Q
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juncin Q
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Juncin q
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Juncin q
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
灯心柳珊瑚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DENG XIN LIU SHAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gorgonian Junceella juncea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,2S,3S,4R,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-3,14,16-trihydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro(6-oxatricyclo(11.4.0.03,7)heptadeca-8,10-diene-17,2'-oxirane)-12-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
799804-61-8
Role
alias
Source
HERB_v2
Preferred
No
Name
799804-61-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,15-Diacetyloxy-3,14,16-trihydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

灯心柳珊瑚DENG XIN LIU SHAN HUGorgonian Junceella juncea((1S,2S,3S,4R,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-3,14,16-trihydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro(6-oxatricyclo(11.4.0.03,7)heptadeca-8,10-diene-17,2'-oxirane)-12-yl) acetate799804-61-8[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,15-Diacetyloxy-3,14,16-trihydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031647
Npass
NPC295673
Tcmid
11954
Pub Chem
11455696
Tcmbank
TCMBANKIN046725
Etcm Ingredient
Juncin Q
Itcmdb Generated
ITX-INGREDIENT-8FF9C9160239

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H34O13/c1-11-23(33)39-17-8-15(9-27)6-7-16(36-12(2)28)24(5)19(22(26(11,17)34)38-14(4)30)25(10-35-25)21(32)18(20(24)31)37-13(3)29/h6-8,11,16-22,27,31-32,34H,9-10H2,1-5H3/b7-6-,15-8+/t11-,16-,17-,18+,19+,20-,21+,22-,24+,25-,26-/m0/s1
Mol Wt
554.5450000000003
Mol Log P
-1.310499999999997
In Ch Ikey
JSWVJKXNZNIPHT-YBYHWMLJSA-N
Tcm Name
灯心柳珊瑚
Tcm Name2
DENG XIN LIU SHAN HU
Mol2 Path
/TCM_database/2007_3d_all/11957.mol2
Reference
4781
Num Hdonors
4
Tcm Name En
Gorgonian Junceella juncea
Drug Likeness
0.182
Num Hacceptors
13
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C2)\CO)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)O)OC(=O)C)O)C)OC(=O)C)O
Canonical Smiles
CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)CO)OC(=O)C)(C(C(C(C34CO4)O)OC(=O)C)O)C)OC(=O)C)O
Herb Alias Names
[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,15-Diacetyloxy-3,14,16-trihydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate((1S,2S,3S,4R,7S,8E,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-3,14,16-trihydroxy-9-(hydroxymethyl)-4,13-dimethyl-5-oxospiro(6-oxatricyclo(11.4.0.03,7)heptadeca-8,10-diene-17,2'-oxirane)-12-yl) acetate799804-61-8
Molecular Weight
554.200
Molecular Weight
554.5 g/mol
Molecular Formula
C26H34O13
Molecular Formula
C26H34O13
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.355
Quantitative Estimate Of Drug Likeness（Qed）
0.182