Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23354
- Core Entity Id
- 29143
- Source Entity Count
- 1
- Preferred Name
- Juncenolidec
- Name En
- Pubchem Id
- 10439107
- Smiles Canonical
- CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)CO)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
- Molecular Formula
- C30H38O15
- Molecular Weight
- 638.6190
- Inchikey
- YRIFCYVSONYKSX-AJUMRYNNSA-N
- Inchi
- InChI=1S/C30H38O15/c1-13-27(37)45-21-10-19(11-31)8-9-20(40-14(2)32)28(7)23(26(30(13,21)38)44-18(6)36)29(12-39-29)25(43-17(5)35)22(41-15(3)33)24(28)42-16(4)34/h8-10,13,20-26,31,38H,11-12H2,1-7H3/b9-8-,19-10+/t13-,20-,21-,22+,23+,24-,25+,26-,28+,29-,30-/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)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1689
- Num H Donors
- 2
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
JuncenolideC
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Juncenolidec
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Juncenolidec
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
juncenolidec
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031641
Tcmid
11948
Pub Chem
10439107
Tcmbank
TCMBANKIN049547
Etcm Ingredient
JuncenolideC
Itcmdb Generated
ITX-INGREDIENT-028414E7D48A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H38O15/c1-13-27(37)45-21-10-19(11-31)8-9-20(40-14(2)32)28(7)23(26(30(13,21)38)44-18(6)36)29(12-39-29)25(43-17(5)35)22(41-15(3)33)24(28)42-16(4)34/h8-10,13,20-26,31,38H,11-12H2,1-7H3/b9-8-,19-10+/t13-,20-,21-,22+,23+,24-,25+,26-,28+,29-,30-/m0/s1
Mol Wt
638.6190000000004
Smiles
CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)CO)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Mol Log P
-0.1688999999999971
In Ch Ikey
YRIFCYVSONYKSX-AJUMRYNNSA-N
Mol2 Path
/TCM_database/2007_3d_all/11951.mol2
Reference
4680
Num Hdonors
2
Drug Likeness
0.22
Num Hacceptors
15
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)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Canonical Smiles
CC1C(=O)OC2C1(C(C3C(C(C=CC(=C2)CO)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Molecular Weight
636.210
Molecular Formula
C30H36O15
Molecular Formula
C30H38O15
Molecular Formula
C30H38O15
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.749
Quantitative Estimate Of Drug Likeness（Qed）
0.215