ITCMDBv1
IngredientID 16944

Dibothrioclinin i

C30H28O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16944
Core Entity Id
22002
Source Entity Count
1
Preferred Name
Dibothrioclinin i
Name En
Pubchem Id
11397564
Smiles Canonical
CC1=C2C(=CC=C1)OC(=O)C3=C2OC(C4C3CC5(CC4C6=C(O5)C7=C(C=CC=C7OC6=O)C)C)(C)C
Molecular Formula
C30H28O6
Molecular Weight
484.5480
Inchikey
KWMLMQWHPIAPEG-RQAHANCUSA-N
Inchi
InChI=1S/C30H28O6/c1-14-8-6-10-18-20(14)25-22(27(31)33-18)16-12-30(5)13-17(24(16)29(3,4)35-25)23-26(36-30)21-15(2)9-7-11-19(21)34-28(23)32/h6-11,16-17,24H,12-13H2,1-5H3/t16-,17-,24+,30+/m1/s1
Isomeric Smiles
CC1=C2C(=CC=C1)OC(=O)C3=C2O[C@@]4(C[C@H]3[C@@H]5[C@H](C4)C6=C(C7=C(C=CC=C7OC6=O)C)OC5(C)C)C
Cas Id
Ob Score
Mol Logp
6.1157
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.2800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Dibothrioclinin I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dibothrioclinin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dibothrioclinin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dibothrioclinin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
毛大丁草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO DA DING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Gerbera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-(11R,12S,25R,27S)-3,3,7,17,21-pentamethyl-4,12,18,26-tetraoxaheptacyclo(15.11.1.0^2,15^.0^5,14^.0^6,11^.0^19,28^.0^20,25^) nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-(11R,12S,25R,27S)-3,3,7,17,21-pentamethyl-4,12,18,26-tetraoxaheptacyclo[15.11.1.0^2,15^.0^5,14^.0^6,11^.0^19,28^.0^20,25^] nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
651358-74-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
651358-74-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibothrioclinin II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dibothrioclinin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+/-)-(11RS,12RS,25RS,27SR)-3,3,7,17,21-pentamethyl-4,12,18,26- tetraoxaheptacyclo[15.11.1.0^2,15^.0^5,14^.0^6,11^.0^19,28^.0^20,25^] nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

毛大丁草MAO DA DING CAOPilose Gerbera(+)-(11R,12S,25R,27S)-3,3,7,17,21-pentamethyl-4,12,18,26-tetraoxaheptacyclo(15.11.1.0^2,15^.0^5,14^.0^6,11^.0^19,28^.0^20,25^) nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione(+)-(11R,12S,25R,27S)-3,3,7,17,21-pentamethyl-4,12,18,26-tetraoxaheptacyclo[15.11.1.0^2,15^.0^5,14^.0^6,11^.0^19,28^.0^20,25^] nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione651358-74-6Dibothrioclinin II(+/-)-(11RS,12RS,25RS,27SR)-3,3,7,17,21-pentamethyl-4,12,18,26- tetraoxaheptacyclo[15.11.1.0^2,15^.0^5,14^.0^6,11^.0^19,28^.0^20,25^] nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023621HBIN023622
Npass
NPC96992NPC48395
Tcmid
53955396
Pub Chem
1139756411785002
Tcmbank
TCMBANKIN047596TCMBANKIN048832
Etcm Ingredient
Dibothrioclinin IDibothrioclinin II
Itcmdb Generated
ITX-INGREDIENT-6AC5EA79CACDITX-INGREDIENT-F992E1A41D73

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H28O6/c1-14-8-6-10-18-20(14)25-22(27(31)33-18)16-12-30(5)13-17(24(16)29(3,4)35-25)23-26(36-30)21-15(2)9-7-11-19(21)34-28(23)32/h6-11,16-17,24H,12-13H2,1-5H3/t16-,17-,24+,30+/m1/s1
Mol Wt
484.5480000000003
Mol Log P
6.115740000000006
In Ch Ikey
KWMLMQWHPIAPEG-RQAHANCUSA-N
Tcm Name
毛大丁草
Tcm Name2
MAO DA DING CAO
Mol2 Path
/TCM_database/2007_3d_all/05396.mol2
Reference
2564
Num Hdonors
0
Tcm Name En
Pilose Gerbera
Drug Likeness
0.28
Num Hacceptors
6
Isomeric Smiles
CC1=C2C(=CC=C1)OC(=O)C3=C2O[C@@]4(C[C@H]3[C@@H]5[C@H](C4)C6=C(C7=C(C=CC=C7OC6=O)C)OC5(C)C)C
Canonical Smiles
CC1=C2C(=CC=C1)OC(=O)C3=C2OC(C4C3CC5(CC4C6=C(O5)C7=C(C=CC=C7OC6=O)C)C)(C)C
Herb Alias Names
(+)-(11R,12S,25R,27S)-3,3,7,17,21-pentamethyl-4,12,18,26-tetraoxaheptacyclo(15.11.1.0^2,15^.0^5,14^.0^6,11^.0^19,28^.0^20,25^) nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione(+)-(11R,12S,25R,27S)-3,3,7,17,21-pentamethyl-4,12,18,26-tetraoxaheptacyclo[15.11.1.0^2,15^.0^5,14^.0^6,11^.0^19,28^.0^20,25^] nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione(+)-(11R,12S,25R,27S)-3,3,7,17,21-pentamethyl-4,12,18,26- tetraoxaheptacyclo[15.11.1.0^2,15^.0^5,14^.0^6,11^.0^19,28^.0^20,25^] nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione651358-74-6
Molecular Weight
484.190
Molecular Weight
484.5 g/mol
Molecular Formula
C30H28O6
Molecular Formula
C30H28O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.887
Quantitative Estimate Of Drug Likeness（Qed）
0.280