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
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17441
- Core Entity Id
- 22554
- Source Entity Count
- 1
- Preferred Name
- Diterpenoid ef-d
- Name En
- Pubchem Id
- 198036
- Smiles Canonical
- CCC(C)C(=O)OC12CC(C3(C(C1C2(C)C)C=C(CC4(C3C=C(C4=O)C)O)COC(=O)C)O)C
- Molecular Formula
- C27H38O7
- Molecular Weight
- 474.5940
- Inchikey
- QOSLYAARSBMQOF-NBJLYKDOSA-N
- Inchi
- InChI=1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14?,16-,19+,20-,21-,25-,26+,27-/m1/s1
- Isomeric Smiles
- CCC(C)C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1271
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diterpenoid EF-D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diterpenoid EF-D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diterpenoid ef-d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diterpenoid ef-d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
浓大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NONG DA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dense Euphorbia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Deoxy-phorbol, 20-acetate-13-(2-methylbutyrate)
Role
alias
Source
HERB_v2
Preferred
No
Name
12-Deoxy-phorbol, 20-acetate-13-(2-methylbutyrate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-deoxyphorbol 20-acetate 13-(2-methylbutanoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-deoxyphorbol 20-acetate 13-(2-methylbutanoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
25090-73-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
25090-73-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-3-(acetoxymethyl)-1,1,6,8-alpha-tetramethyl-4a-beta,7b-alpha,9a-alpha-trihydroxy-, 9a-(2-methylbutyrate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-3-(acetoxymethyl)-1,1,6,8-alpha-tetramethyl-4a-beta,7b-alpha,9a-alpha-trihydroxy-, 9a-(2-methylbutyrate)
Role
alias
Source
HERB_v2
Preferred
No
Name
C09086
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09086
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4660
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4660
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
浓大戟NONG DA JIDense Euphorbia*(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate12-Deoxy-phorbol, 20-acetate-13-(2-methylbutyrate)12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate12-deoxyphorbol 20-acetate 13-(2-methylbutanoate)25090-73-75H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-3-(acetoxymethyl)-1,1,6,8-alpha-tetramethyl-4a-beta,7b-alpha,9a-alpha-trihydroxy-, 9a-(2-methylbutyrate)C09086CHEBI:4660[(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024268
Npass
NPC260786
Tcmid
6520
Pub Chem
198036
Tcmbank
TCMBANKIN040216
Etcm Ingredient
Diterpenoid EF-D
Itcmdb Generated
ITX-INGREDIENT-E7B22D4C9343
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14?,16-,19+,20-,21-,25-,26+,27-/m1/s1
Mol Wt
474.5940000000003
Mol Log P
3.127100000000001
In Ch Ikey
QOSLYAARSBMQOF-NBJLYKDOSA-N
Tcm Name
浓大戟
Tcm Name2
NONG DA JI
Mol2 Path
/TCM_database/2007_3d_all/06521.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Dense Euphorbia*
Drug Likeness
0.465
Num Hacceptors
7
Isomeric Smiles
CCC(C)C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)C)O)C
Canonical Smiles
CCC(C)C(=O)OC12CC(C3(C(C1C2(C)C)C=C(CC4(C3C=C(C4=O)C)O)COC(=O)C)O)C
Herb Alias Names
12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate25090-73-712-Deoxy-phorbol, 20-acetate-13-(2-methylbutyrate)CHEBI:466012-deoxyphorbol 20-acetate 13-(2-methylbutanoate)[(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoateC090865H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-3-(acetoxymethyl)-1,1,6,8-alpha-tetramethyl-4a-beta,7b-alpha,9a-alpha-trihydroxy-, 9a-(2-methylbutyrate)
Molecular Weight
474.260
Molecular Weight
474.6 g/mol
Molecular Formula
C27H38O7
Molecular Formula
C27H38O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.940
Quantitative Estimate Of Drug Likeness（Qed）
0.465