ITCMDBv1
IngredientID 13530

Camellidin i

C55H86O25

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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
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13530
Core Entity Id
18208
Source Entity Count
1
Preferred Name
Camellidin i
Name En
Pubchem Id
441911
Smiles Canonical
CC(=O)OC12CC(CCC1C(=O)CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)(C)C
Molecular Formula
C55H86O25
Molecular Weight
1147.2680
Inchikey
TVDLDADJOJWXBX-USVUDFSPSA-N
Inchi
InChI=1S/C55H86O25/c1-22(59)80-55-21-50(2,3)14-11-23(55)24(60)17-54(8)30(55)10-9-29-52(6)15-13-31(51(4,5)28(52)12-16-53(29,54)7)75-49-43(78-47-39(68)36(65)33(62)26(19-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(20-58)74-48)77-46-38(67)35(64)32(61)25(18-56)72-46/h10,23,25-29,31-44,46-49,56-58,61-69H,9,11-21H2,1-8H3,(H,70,71)/t23-,25-,26-,27-,28+,29-,31+,32-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44+,46+,47+,48+,49-,52+,53-,54-,55+/m1/s1
Isomeric Smiles
CC(=O)O[C@@]12CC(CC[C@@H]1C(=O)C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)(C)C
Cas Id
Ob Score
Mol Logp
-1.9674
Num H Donors
13
Num H Acceptors
24
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
Camellidin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Camellidin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Camellidin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
camellidin i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1L9BWQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9BWQ
Role
alias
Source
HERB_v2
Preferred
No
Name
C08933
Role
alias
Source
HERB_v2
Preferred
No
Name
C08933
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3338
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3338
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106032
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106032
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

AC1L9BWQC08933CHEBI:3338Q27106032

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019467
Npass
NPC141339
Tcmid
3036
Pub Chem
441911
Tcmbank
TCMBANKIN027502
Etcm Ingredient
Camellidin I
Itcmdb Generated
ITX-INGREDIENT-77A7C416D76B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C55H86O25/c1-22(59)80-55-21-50(2,3)14-11-23(55)24(60)17-54(8)30(55)10-9-29-52(6)15-13-31(51(4,5)28(52)12-16-53(29,54)7)75-49-43(78-47-39(68)36(65)33(62)26(19-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(20-58)74-48)77-46-38(67)35(64)32(61)25(18-56)72-46/h10,23,25-29,31-44,46-49,56-58,61-69H,9,11-21H2,1-8H3,(H,70,71)/t23-,25-,26-,27-,28+,29-,31+,32-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44+,46+,47+,48+,49-,52+,53-,54-,55+/m1/s1
Mol Wt
1147.268
Smiles
CC(=O)OC12CC(CCC1C(=O)CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)(C)C
Mol Log P
-1.967399999999984
In Ch Ikey
TVDLDADJOJWXBX-USVUDFSPSA-N
Num Hdonors
13
Drug Likeness
0.054
Num Hacceptors
24
Isomeric Smiles
CC(=O)O[C@@]12CC(CC[C@@H]1C(=O)C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)(C)C
Canonical Smiles
CC(=O)OC12CC(CCC1C(=O)CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)(C)C
Herb Alias Names
C08933AC1L9BWQCHEBI:3338Q27106032
Molecular Weight
1146.550
Molecular Weight
1147.3 g/mol
Molecular Formula
C55H86O25
Molecular Formula
C55H86O25
Molecular Formula
C55H86O25
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.054