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
- 13417
- Core Entity Id
- 18082
- Source Entity Count
- 1
- Preferred Name
- Calcicolin a
- Name En
- Pubchem Id
- 44577280
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C
- Molecular Formula
- C28H38O10
- Molecular Weight
- 534.6020
- Inchikey
- OSKSJKKACYXKDD-OHXXAWQDSA-N
- Inchi
- InChI=1S/C28H38O10/c1-12-17-9-18(35-13(2)29)22-27(8)20(36-14(3)30)10-19(33)26(6,7)23(27)21(37-15(4)31)25(38-16(5)32)28(22,11-17)24(12)34/h17-23,25,33H,1,9-11H2,2-8H3/t17-,18+,19+,20+,21-,22+,23-,25+,27+,28+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 2.2916
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calcicolin A†
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Calcicolin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calcicolin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glossocarya calcicola
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
((1R,2R,3R,4R,6S,8S,9S,10S,11S,13S)-2,3,8-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((1R,2R,3R,4R,6S,8S,9S,10S,11S,13S)-2,3,8-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
132185-53-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
132185-53-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL468345
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL468345
Role
alias
Source
itcmdb_public
Preferred
No
Name
近无毛灰岩香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN WU MAO HUI YAN XIANG CHA Cai
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Calcicole Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Calcicolin A†Glossocarya calcicola((1R,2R,3R,4R,6S,8S,9S,10S,11S,13S)-2,3,8-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate132185-53-6CHEMBL468345近无毛灰岩香茶菜JIN WU MAO HUI YAN XIANG CHA CaiCalcicole Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019345
Npass
NPC138908
Tcmid
2947
Pub Chem
44577280
Tcmbank
TCMBANKIN027179TCMBANKIN048672
Itcmdb Generated
ITX-INGREDIENT-B961F44EEA41
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O10/c1-12-17-9-18(35-13(2)29)22-27(8)20(36-14(3)30)10-19(33)26(6,7)23(27)21(37-15(4)31)25(38-16(5)32)28(22,11-17)24(12)34/h17-23,25,33H,1,9-11H2,2-8H3/t17-,18+,19+,20+,21-,22+,23-,25+,27+,28+/m1/s1
Mol Wt
534.6020000000003
Mol Log P
2.291599999999999
In Ch Ikey
OSKSJKKACYXKDD-OHXXAWQDSA-N
Tcm Name
近无毛灰岩香茶菜
Tcm Name2
Glossocarya calcicola
Mol2 Path
/TCM_database/2007_3d_all/02948.mol2
Reference
5340
Num Hdonors
1
Tcm Name En
Calcicole Rabdosia
Drug Likeness
0.324
Num Hacceptors
10
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)C(=O)C2=C
Herb Alias Names
((1R,2R,3R,4R,6S,8S,9S,10S,11S,13S)-2,3,8-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate[(1R,2R,3R,4R,6S,8S,9S,10S,11S,13S)-2,3,8-triacetyloxy-6-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateCHEMBL468345132185-53-6
Molecular Weight
534.6 g/mol
Molecular Formula
C28H38O10
Num Rotatable Bonds
4