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
- 19952
- Core Entity Id
- 25357
- Source Entity Count
- 1
- Preferred Name
- Gemmacolide b
- Name En
- Pubchem Id
- 15060795
- Smiles Canonical
- CC1C(=O)OC2C1(C(C3C(C(CCC(=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
- C33H45ClO14
- Molecular Weight
- 701.1620
- Inchikey
- UXSLAFGVDURMPX-MDZCNNNFSA-N
- Inchi
- InChI=1S/C33H45ClO14/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/h14,16,21,23-29,41H,3,10-13H2,1-2,4-9H3/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](CCC(=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
- 2.3262
- Num H Donors
- 1
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gemmacolide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gemmacolide B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gemmacolide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gemmacolide b
Role
preferred
Source
HERB_v2
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
CHEMBL1923135
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1923135
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 junceaCHEMBL1923135
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027434
Npass
NPC170294
Tcmid
8264
Pub Chem
15060795
Tcmbank
TCMBANKIN043162
Etcm Ingredient
Gemmacolide B
Itcmdb Generated
ITX-INGREDIENT-CF71387DDF82
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H45ClO14/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/h14,16,21,23-29,41H,3,10-13H2,1-2,4-9H3/t16-,21-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33-/m0/s1
Mol Wt
701.1620000000003
Mol Log P
2.3262
In Ch Ikey
UXSLAFGVDURMPX-MDZCNNNFSA-N
Tcm Name
灯心柳珊瑚
Tcm Name2
DENG XIN LIU SHAN HU
Mol2 Path
/TCM_database/2007_3d_all/08265.mol2
Reference
4781
Num Hdonors
1
Tcm Name En
Gorgonian Junceella juncea
Drug Likeness
0.134
Num Hacceptors
14
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=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(CCC(=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
CHEMBL1923135
Molecular Weight
700.250
Molecular Weight
701.2 g/mol
Molecular Formula
C33H45ClO14
Molecular Formula
C33H45ClO14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.044
Quantitative Estimate Of Drug Likeness（Qed）
0.134