ITCMDBv1
IngredientID 15014

Colchiside b

C60H96O27

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15014
Core Entity Id
19852
Source Entity Count
1
Preferred Name
Colchiside b
Name En
Pubchem Id
101720646
Smiles Canonical
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)C(=O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Molecular Formula
C60H96O27
Molecular Weight
1249.4010
Inchikey
QFJJUJQDKVYMLM-OFLCZOFPSA-N
Inchi
InChI=1S/C60H96O27/c1-23-32(62)35(65)39(69)50(79-23)84-45-27(21-61)81-49(42(72)38(45)68)78-22-28-34(64)37(67)41(71)52(82-28)87-54(77)60-18-16-55(3,4)20-26(60)25-10-11-30-57(7)14-13-31(56(5,6)29(57)12-15-59(30,9)58(25,8)17-19-60)83-53-44(74)46(43(73)47(86-53)48(75)76)85-51-40(70)36(66)33(63)24(2)80-51/h10,23-24,26-47,49-53,61-74H,11-22H2,1-9H3,(H,75,76)/t23-,24-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,49+,50-,51-,52-,53+,57-,58+,59+,60-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-2.0636
Num H Donors
15
Num H Acceptors
26
Num Rotatable Bonds
13
Drug Likeness
0.0540
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Colchiside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Colchiside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Colchiside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
秋水仙常春藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIU SHUI XIAN CHANG CHUN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Colchicum Ivy*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

秋水仙常春藤QIU SHUI XIAN CHANG CHUN TENGColchicum Ivy*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021265
Tcmid
3914
Pub Chem
101720646
Tcmbank
TCMBANKIN044443

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C60H96O27/c1-23-32(62)35(65)39(69)50(79-23)84-45-27(21-61)81-49(42(72)38(45)68)78-22-28-34(64)37(67)41(71)52(82-28)87-54(77)60-18-16-55(3,4)20-26(60)25-10-11-30-57(7)14-13-31(56(5,6)29(57)12-15-59(30,9)58(25,8)17-19-60)83-53-44(74)46(43(73)47(86-53)48(75)76)85-51-40(70)36(66)33(63)24(2)80-51/h10,23-24,26-47,49-53,61-74H,11-22H2,1-9H3,(H,75,76)/t23-,24-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,49+,50-,51-,52-,53+,57-,58+,59+,60-/m0/s1
Mol Wt
1249.401000000001
Mol Log P
-2.063599999999986
In Ch Ikey
QFJJUJQDKVYMLM-OFLCZOFPSA-N
Tcm Name
秋水仙常春藤
Tcm Name2
QIU SHUI XIAN CHANG CHUN TENG
Mol2 Path
/TCM_database/2007_3d_all/03914.mol2
Reference
3538
Num Hdonors
15
Tcm Name En
Colchicum Ivy*
Drug Likeness
0.054
Num Hacceptors
26
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)C(=O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Molecular Weight
1249.4 g/mol
Molecular Formula
C60H96O27
Num Rotatable Bonds
13