Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 6Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28336
- Core Entity Id
- 34682
- Source Entity Count
- 1
- Preferred Name
- Okadaic acid
- Name En
- Pubchem Id
- 139242912
- Smiles Canonical
- CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O
- Molecular Formula
- C44H68O13
- Molecular Weight
- 805.0150
- Inchikey
- QNDVLZJODHBUFM-WFXQOWMNSA-N
- Inchi
- InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.2136
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Okadaic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Okadaic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
okadaic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
okadaic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
35-DEMETHYL-DTX 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
35-DEMETHYL-DTX 1
Role
alias
Source
HERB_v2
Preferred
No
Name
78111-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
78111-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Deepithio-9,10-didehydroacanthifolicin
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Deepithio-9,10-didehydroacanthifolicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acanthifolicin, 9,10-deepithio-9,10-didehydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Acanthifolicin, 9,10-deepithio-9,10-didehydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:44658
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:44658
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL280487
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL280487
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60880002
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60880002
Role
alias
Source
HERB_v2
Preferred
No
Name
OKADAIC ACID [HSDB]
Role
alias
Source
itcmdb_public
Preferred
No
Name
OKADAIC ACID [HSDB]
Role
alias
Source
HERB_v2
Preferred
No
Name
OKADAIC ACID [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
OKADAIC ACID [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
35-DEMETHYL-DTX 178111-17-89,10-Deepithio-9,10-didehydroacanthifolicinAcanthifolicin, 9,10-deepithio-9,10-didehydro-CHEBI:44658CHEMBL280487DTXSID60880002OKADAIC ACID [HSDB]OKADAIC ACID [MI]
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037897
Tcm Id
108941089513376133771337813379
Pub Chem
139242912446512
Tcmbank
TCMBANKIN031287
Etcm Ingredient
okadaic acid
Itcmdb Generated
ITX-INGREDIENT-AB1032C8C1BF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
Mol Wt
805.0150000000003
Smiles
CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O
Mol Log P
5.213600000000008
In Ch Ikey
QNDVLZJODHBUFM-WFXQOWMNSA-N
Num Hdonors
5
Drug Likeness
0.182
Num Hacceptors
12
Isomeric Smiles
C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O
Canonical Smiles
CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O
Herb Alias Names
78111-17-89,10-Deepithio-9,10-didehydroacanthifolicinCHEBI:44658OKADAIC ACID [MI]OKADAIC ACID [HSDB]35-DEMETHYL-DTX 1CHEMBL280487DTXSID60880002Acanthifolicin, 9,10-deepithio-9,10-didehydro-
Molecular Weight
804.470
Molecular Weight
805 g/mol
Molecular Formula
C44H68O13
Molecular Formula
C44H68O13
Molecular Formula
C44H68O13
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.368
Quantitative Estimate Of Drug Likeness（Qed）
0.182