ITCMDBv1
IngredientID 13532

Camellidin ii

C53H84O24

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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: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13532
Core Entity Id
18210
Source Entity Count
1
Preferred Name
Camellidin ii
Name En
Pubchem Id
441912
Smiles Canonical
CC1(CCC2C(=O)CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C2(C1)O)C)C
Molecular Formula
C53H84O24
Molecular Weight
1105.2310
Inchikey
IILVEMAGCSQHDC-SDYIUMBZSA-N
Inchi
InChI=1S/C53H84O24/c1-48(2)13-10-21-22(57)16-52(7)28(53(21,69)20-48)9-8-27-50(5)14-12-29(49(3,4)26(50)11-15-51(27,52)6)73-47-42(77-45-37(65)34(62)31(59)24(18-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(19-56)72-46)76-44-36(64)33(61)30(58)23(17-54)70-44/h9,21,23-27,29-42,44-47,54-56,58-66,69H,8,10-20H2,1-7H3,(H,67,68)/t21-,23-,24-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,44+,45+,46+,47-,50+,51-,52-,53+/m1/s1
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@H]5[C@]4(CC(CC5)(C)C)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)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[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-2.5382
Num H Donors
14
Num H Acceptors
23
Num Rotatable Bonds
12
Drug Likeness
0.0710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Camellidin II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Camellidin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Camellidin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
camellidin ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C08934
Role
alias
Source
HERB_v2
Preferred
No
Name
C08934
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3339
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3339
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106033
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106033
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

C08934CHEBI:3339Q27106033

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019468
Tcmid
3037
Pub Chem
441912
Tcmbank
TCMBANKIN020085
Etcm Ingredient
Camellidin II
Itcmdb Generated
ITX-INGREDIENT-02EC462E9BDA

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C53H84O24/c1-48(2)13-10-21-22(57)16-52(7)28(53(21,69)20-48)9-8-27-50(5)14-12-29(49(3,4)26(50)11-15-51(27,52)6)73-47-42(77-45-37(65)34(62)31(59)24(18-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(19-56)72-46)76-44-36(64)33(61)30(58)23(17-54)70-44/h9,21,23-27,29-42,44-47,54-56,58-66,69H,8,10-20H2,1-7H3,(H,67,68)/t21-,23-,24-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,44+,45+,46+,47-,50+,51-,52-,53+/m1/s1
Mol Wt
1105.231000000001
Smiles
CC1(CCC2C(=O)CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C2(C1)O)C)C
Mol Log P
-2.538199999999986
In Ch Ikey
IILVEMAGCSQHDC-SDYIUMBZSA-N
Num Hdonors
14
Drug Likeness
0.071
Num Hacceptors
23
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@H]5[C@]4(CC(CC5)(C)C)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)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[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O
Canonical Smiles
CC1(CCC2C(=O)CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C2(C1)O)C)C
Herb Alias Names
C08934CHEBI:3339Q27106033
Molecular Weight
1104.540
Molecular Weight
1105.2 g/mol
Molecular Formula
C53H84O24
Molecular Formula
C53H84O24
Molecular Formula
C53H84O24
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.071