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
- 13421
- Core Entity Id
- 18086
- Source Entity Count
- 1
- Preferred Name
- Calcicolin e
- Name En
- Pubchem Id
- 100955930
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3O)OC(=O)C)(C)C)O)OC(=O)C)C)C(C2=C)OC(=O)C
- Molecular Formula
- C28H40O10
- Molecular Weight
- 536.6180
- Inchikey
- YWSXZIBJYNPFBF-HONUTEIRSA-N
- Inchi
- InChI=1S/C28H40O10/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)24(34)28(22,11-17)25(12)38-16(5)32/h17-25,33-34H,1,9-11H2,2-8H3/t17-,18+,19+,20+,21-,22+,23-,24+,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]3O)OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0834
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calcicolin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Calcicolin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calcicolin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
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.
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
HBIN019349
Npass
NPC225289
Tcmid
2954
Pub Chem
100955930
Tcmbank
TCMBANKIN046662
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O10/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)24(34)28(22,11-17)25(12)38-16(5)32/h17-25,33-34H,1,9-11H2,2-8H3/t17-,18+,19+,20+,21-,22+,23-,24+,25-,27+,28-/m1/s1
Mol Wt
536.6180000000004
Mol Log P
2.083399999999999
In Ch Ikey
YWSXZIBJYNPFBF-HONUTEIRSA-N
Tcm Name
近无毛灰岩香茶菜
Tcm Name2
JIN WU MAO HUI YAN XIANG CHA Cai
Mol2 Path
/TCM_database/2007_3d_all/02954.mol2
Reference
4067
Num Hdonors
2
Tcm Name En
Calcicole Rabdosia
Drug Likeness
0.311
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]3O)OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)OC(=O)C
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3O)OC(=O)C)(C)C)O)OC(=O)C)C)C(C2=C)OC(=O)C
Molecular Weight
536.6 g/mol
Molecular Formula
C28H40O10
Num Rotatable Bonds
4