Relationship Network
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14875
- Core Entity Id
- 19699
- Source Entity Count
- 1
- Preferred Name
- Clerodendrin a
- Name En
- Pubchem Id
- 442013
- Smiles Canonical
- CCC(C)(C(=O)OC1C(CC2C(C(=CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)C4CC5C=COC5O4)O)OC(=O)C
- Molecular Formula
- C31H42O12
- Molecular Weight
- 606.6650
- Inchikey
- NXKWGKNTUFLKGN-NLDKIVAHSA-N
- Inchi
- InChI=1S/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1
- Isomeric Smiles
- CC[C@](C)(C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@](C(=C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)O)OC(=O)C
- Cas Id
- 35481-70-0
- Ob Score
- 7.5707
- Mol Logp
- 2.5023
- Num H Donors
- 1
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Clerodendrin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clerodendrin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Clerodendrin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clerodendrin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
clerodendrin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,2S,3R,4aR,5R,8S,8aR)-5-((3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro(3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane)-2-yl) (2R)-2-acetyloxy-2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,3R,4AR,5R,8S,8ar)-5-((2S,3as,6ar)-2H,3H,3ah,6ah-furo(2,3-b)furan-2-yl)-8-(acetyloxy)-8a-((acetyloxy)methyl)-3-hydroxy-5,6-dimethyl-3,4,4a,5,8,8a-hexahydro-2H-spiro(naphthalene-1,2'-oxirane)-2-yl (2R)-2-(acetyloxy)-2-methylbutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,3R,4AR,5R,8S,8ar)-5-[(2S,3as,6ar)-2H,3H,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,5,8,8a-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2R)-2-(acetyloxy)-2-methylbutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
35481-70-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
35481-70-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSTPG
Role
alias
Source
TCMBank
Preferred
No
Name
C09074
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09074
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3741
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3741
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2269683
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2269683
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30331718
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30331718
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,3R,4aR,5R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetyloxy-2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,4aR,5R)-5-[(3aS,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-acetyloxy-2-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
clerodendrin a
Role
alias
Source
TCMBank
Preferred
No
Name
臭梧桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU WU TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HarIequin GIorybower Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,2S,3R,4aR,5R,8S,8aR)-5-((3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro(3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane)-2-yl) (2R)-2-acetyloxy-2-methylbutanoate(1R,2S,3R,4AR,5R,8S,8ar)-5-((2S,3as,6ar)-2H,3H,3ah,6ah-furo(2,3-b)furan-2-yl)-8-(acetyloxy)-8a-((acetyloxy)methyl)-3-hydroxy-5,6-dimethyl-3,4,4a,5,8,8a-hexahydro-2H-spiro(naphthalene-1,2'-oxirane)-2-yl (2R)-2-(acetyloxy)-2-methylbutanoic acid(1R,2S,3R,4AR,5R,8S,8ar)-5-[(2S,3as,6ar)-2H,3H,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,5,8,8a-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2R)-2-(acetyloxy)-2-methylbutanoic acid35481-70-0AC1NSTPGC09074CHEBI:3741CHEMBL2269683DTXSID30331718[(1R,2S,3R,4aR,5R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetyloxy-2-methylbutanoate[(2S,4aR,5R)-5-[(3aS,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-acetyloxy-2-methylbutanoate臭梧桐CHOU WU TONGHarIequin GIorybower Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
35481-70-0
Herb
HBIN021107
Tcmid
3837
Tcmsp
MOL000153
Sym Map
SMIT02812SMIT14716
Pub Chem
442013
Tcmbank
TCMBANKIN009960TCMBANKIN055457
Etcm Ingredient
Clerodendrin A
Itcmdb Generated
ITX-INGREDIENT-A0B912E444E2ITX-INGREDIENT-977C6C139DD7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1
Mol Wt
606.6650000000004
Cas Id
35481-70-0
Smiles
CCC(C)(C(=O)OC1C(CC2C(C(=CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)C4CC5C=COC5O4)O)OC(=O)C
Mol Log P
2.5023
Version
v1,v2
In Ch Ikey
NXKWGKNTUFLKGN-NLDKIVAHSA-N
Ob Score
7.5706819237.5706827.571
Suppress
1
Tcm Name
臭梧桐
Tcm Name2
CHOU WU TONG
Mol2 Path
/TCM_database/2003_3d_all/1517.mol2
Reference
6, 658
Num Hdonors
1
Tcm Name En
HarIequin GIorybower Leaf
Drug Likeness
0.187
Num Hacceptors
12
Isomeric Smiles
CC[C@](C)(C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@](C(=C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)O)OC(=O)C
Molecule Weight
606.73
Canonical Smiles
CCC(C)(C(=O)OC1C(CC2C(C(=CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)C4CC5C=COC5O4)O)OC(=O)C
Herb Alias Names
35481-70-0[(1R,2S,3R,4aR,5R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetyloxy-2-methylbutanoateCHEBI:3741DTXSID30331718((1R,2S,3R,4aR,5R,8S,8aR)-5-((3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro(3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane)-2-yl) (2R)-2-acetyloxy-2-methylbutanoate(1R,2S,3R,4AR,5R,8S,8ar)-5-((2S,3as,6ar)-2H,3H,3ah,6ah-furo(2,3-b)furan-2-yl)-8-(acetyloxy)-8a-((acetyloxy)methyl)-3-hydroxy-5,6-dimethyl-3,4,4a,5,8,8a-hexahydro-2H-spiro(naphthalene-1,2'-oxirane)-2-yl (2R)-2-(acetyloxy)-2-methylbutanoic acid(1R,2S,3R,4AR,5R,8S,8ar)-5-[(2S,3as,6ar)-2H,3H,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-3,4,4a,5,8,8a-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-2-yl (2R)-2-(acetyloxy)-2-methylbutanoic acidC09074CHEMBL2269683
Molecular Weight
606.270
Molecular Weight
606.66
Molecule Formula
C31H42O12
Molecular Formula
C31H42O12
Molecular Formula
C31H42O12
Molecular Formula
C31H42O12
Num Rotatable Bonds
8
Link Ingredient Id
2812.0
Fda Maximum Daily Dose (Fdamdd)
0.857
Quantitative Estimate Of Drug Likeness（Qed）
0.187