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
- 13420
- Core Entity Id
- 18085
- Source Entity Count
- 1
- Preferred Name
- Calcicolin d
- Name En
- Pubchem Id
- 100955929
- Smiles Canonical
- CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)C(C2=C)O
- Molecular Formula
- C28H40O10
- Molecular Weight
- 536.6180
- Inchikey
- WRAUDVDTGAVOQI-ZGNDFTJDSA-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)25(38-16(5)32)28(22,11-17)24(12)34/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]3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)O
- 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 d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calcicolin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
calcicolin d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019348
Npass
NPC126788
Tcmid
2953
Pub Chem
100955929
Tcmbank
TCMBANKIN042154
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)25(38-16(5)32)28(22,11-17)24(12)34/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
Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)C(C2=C)O
Mol Log P
2.0834
In Ch Ikey
WRAUDVDTGAVOQI-ZGNDFTJDSA-N
Mol2 Path
/TCM_database/2007_3d_all/02953.mol2
Reference
4067
Num Hdonors
2
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]3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)O
Canonical Smiles
CC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(C3OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)C)C(C2=C)O
Molecular Weight
536.6 g/mol
Molecular Formula
C28H40O10
Molecular Formula
C28H40O10
Num Rotatable Bonds
4