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
- 19951
- Core Entity Id
- 25356
- Source Entity Count
- 1
- Preferred Name
- Gemmacolide a
- Name En
- Pubchem Id
- 15060793
- Smiles Canonical
- CC1C(=O)OC2C1(C(C3C(C(CCC(=C)C2Cl)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
- Molecular Formula
- C30H39ClO14
- Molecular Weight
- 659.0810
- Inchikey
- RVARBBKIGSFITE-BRDFTBFESA-N
- Inchi
- InChI=1S/C30H39ClO14/c1-12-9-10-19(40-14(3)32)28(8)22(26(44-18(7)36)30(38)13(2)27(37)45-23(30)20(12)31)29(11-39-29)25(43-17(6)35)21(41-15(4)33)24(28)42-16(5)34/h13,19-26,38H,1,9-11H2,2-8H3/t13-,19-,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](CCC(=C)[C@@H]2Cl)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
- 1.3000
- Num H Donors
- 1
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gemmacolide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gemmacolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gemmacolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gemmacolide a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL1923134
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1923134
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL1923134
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027433
Npass
NPC140409
Tcmid
8263
Pub Chem
15060793
Tcmbank
TCMBANKIN040893
Etcm Ingredient
Gemmacolide A
Itcmdb Generated
ITX-INGREDIENT-DB192BCE0A74
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H39ClO14/c1-12-9-10-19(40-14(3)32)28(8)22(26(44-18(7)36)30(38)13(2)27(37)45-23(30)20(12)31)29(11-39-29)25(43-17(6)35)21(41-15(4)33)24(28)42-16(5)34/h13,19-26,38H,1,9-11H2,2-8H3/t13-,19-,20-,21+,22+,23-,24-,25+,26-,28+,29-,30-/m0/s1
Mol Wt
659.0810000000002
Smiles
CC1C(=O)OC2C1(C(C3C(C(CCC(=C)C2Cl)OC(=O)C)(C(C(C(C34CO4)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Mol Log P
1.300000000000001
In Ch Ikey
RVARBBKIGSFITE-BRDFTBFESA-N
Mol2 Path
/TCM_database/2007_3d_all/08264.mol2
Reference
4781
Num Hdonors
1
Drug Likeness
0.146
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)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)C)OC(=O)C)C)OC(=O)C)O
Herb Alias Names
CHEMBL1923134
Molecular Weight
658.200
Molecular Weight
659.1 g/mol
Molecular Formula
C30H39ClO14
Molecular Formula
C30H39ClO14
Molecular Formula
C30H39ClO14
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.146