Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13418
- Core Entity Id
- 18083
- Source Entity Count
- 1
- Preferred Name
- Calcicolin b
- Name En
- Pubchem Id
- 44577319
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3OC(=O)C)(C)C)O)O)C)C(=O)C2=C
- Molecular Formula
- C24H32O8
- Molecular Weight
- 448.5120
- Inchikey
- VPHPJXZKYUHFDK-AIWHPTMGSA-N
- Inchi
- InChI=1S/C24H32O8/c1-10-13-7-14(31-11(2)25)18-23(6)16(28)8-15(27)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-19,21,27-28H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-,21+,23+,24+/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]4C(=O)[C@@H]3OC(=O)C)(C)C)O)O)C)C(=O)C2=C
- Cas Id
- Ob Score
- Mol Logp
- 1.3582
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calcicolin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calcicolin B†
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Calcicolin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calcicolin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glossocarya calcicola
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
((1R,2R,4R,6S,8S,9S,10S,11S,13S)-2-acetyloxy-6,8-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
220997-67-1
Role
alias
Source
HERB_v2
Preferred
No
Name
220997-67-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL511941
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL511941
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2-acetyloxy-6,8-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
腺花香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN HUA XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glandularflower Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Calcicolin B†Glossocarya calcicola((1R,2R,4R,6S,8S,9S,10S,11S,13S)-2-acetyloxy-6,8-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate220997-67-1CHEMBL511941[(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2-acetyloxy-6,8-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate腺花香茶菜XIAN HUA XIANG CHA CAIGlandularflower Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019346
Npass
NPC201908
Tcmid
2949
Pub Chem
44577319
Tcmbank
TCMBANKIN021198TCMBANKIN037897
Etcm Ingredient
Calcicolin B
Itcmdb Generated
ITX-INGREDIENT-56C4CD00AB40ITX-INGREDIENT-5BBCC6A52F1D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O8/c1-10-13-7-14(31-11(2)25)18-23(6)16(28)8-15(27)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-19,21,27-28H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-,21+,23+,24+/m1/s1
Mol Wt
448.5120000000003
Mol Log P
1.3582
In Ch Ikey
VPHPJXZKYUHFDK-AIWHPTMGSA-N
Tcm Name
腺花香茶菜
Tcm Name2
Glossocarya calcicola
Mol2 Path
/TCM_database/2007_3d_all/02950.mol2
Reference
5340
Num Hdonors
2
Tcm Name En
Glandularflower Rabdosia
Drug Likeness
0.479
Num Hacceptors
8
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]4C(=O)[C@@H]3OC(=O)C)(C)C)O)O)C)C(=O)C2=C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3OC(=O)C)(C)C)O)O)C)C(=O)C2=C
Herb Alias Names
((1R,2R,4R,6S,8S,9S,10S,11S,13S)-2-acetyloxy-6,8-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate[(1R,2R,4R,6S,8S,9S,10S,11S,13S)-2-acetyloxy-6,8-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateCHEMBL511941220997-67-1
Molecular Weight
448.210
Molecular Weight
448.5 g/mol
Molecular Formula
C24H32O8
Molecular Formula
C24H32O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.479