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
- 33887
- Core Entity Id
- 40863
- Source Entity Count
- 1
- Preferred Name
- Steganagin
- Name En
- Pubchem Id
- 6441003
- Smiles Canonical
- CC=C(C)C(=O)OC1C2COC(=O)C2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC
- Molecular Formula
- C27H28O9
- Molecular Weight
- 496.5120
- Inchikey
- IIEOCQLKEFBZIS-MLPAPPSSSA-N
- Inchi
- InChI=1S/C27H28O9/c1-6-13(2)26(28)36-23-16-10-20-19(34-12-35-20)9-15(16)22-14(7-17-18(23)11-33-27(17)29)8-21(30-3)24(31-4)25(22)32-5/h6,8-10,17-18,23H,7,11-12H2,1-5H3/b13-6-
- Isomeric Smiles
- C/C=C(/C)\C(=O)OC1C2COC(=O)C2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.0039
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Steganagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Steganagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Steganagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Steganagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Steganotaenia araliacea
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(3,4,5-Trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3,4,5-Trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 1,3,3a,4,14,14a-hexahydro-6,7,8-trimethoxy-3-oxobenzo(3,4)furo(3',4':6,7)cycloocta(1,2-f)(1,3)benzodioxol-14-yl ester, stereoisomer
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 1,3,3a,4,14,14a-hexahydro-6,7,8-trimethoxy-3-oxobenzo(3,4)furo(3',4':6,7)cycloocta(1,2-f)(1,3)benzodioxol-14-yl ester, stereoisomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
41451-69-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
41451-69-8
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 4730154
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 4730154
Role
alias
Source
HERB_v2
Preferred
No
Name
Steganangin
Role
alias
Source
HERB_v2
Preferred
No
Name
Steganangin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Steganotaenia araliacea(3,4,5-Trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) (Z)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, 1,3,3a,4,14,14a-hexahydro-6,7,8-trimethoxy-3-oxobenzo(3,4)furo(3',4':6,7)cycloocta(1,2-f)(1,3)benzodioxol-14-yl ester, stereoisomer41451-69-8BRN 4730154Steganangin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044745
Npass
NPC131788
Tcmid
20269
Tcm Id
23956787
Pub Chem
6441003
Tcmbank
TCMBANKIN042304
Etcm Ingredient
Steganagin
Itcmdb Generated
ITX-INGREDIENT-A95B26AF4F38
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H28O9/c1-6-13(2)26(28)36-23-16-10-20-19(34-12-35-20)9-15(16)22-14(7-17-18(23)11-33-27(17)29)8-21(30-3)24(31-4)25(22)32-5/h6,8-10,17-18,23H,7,11-12H2,1-5H3/b13-6-
Mol Wt
496.5120000000003
Mol Log P
4.003900000000002
In Ch Ikey
IIEOCQLKEFBZIS-MLPAPPSSSA-N
Tcm Name2
Steganotaenia araliacea
Mol2 Path
/TCM_database/2007_3d_all/20285.mol2
Reference
661
Num Hdonors
0
Drug Likeness
0.449
Num Hacceptors
9
Isomeric Smiles
C/C=C(/C)\C(=O)OC1C2COC(=O)C2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC
Canonical Smiles
CC=C(C)C(=O)OC1C2COC(=O)C2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC
Herb Alias Names
Steganangin41451-69-8(3,4,5-Trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) (Z)-2-methylbut-2-enoateBRN 47301542-Butenoic acid, 2-methyl-, 1,3,3a,4,14,14a-hexahydro-6,7,8-trimethoxy-3-oxobenzo(3,4)furo(3',4':6,7)cycloocta(1,2-f)(1,3)benzodioxol-14-yl ester, stereoisomer
Molecular Weight
496.170
Molecular Weight
0
Molecular Formula
C27H28O9
Molecular Formula
C27H28O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.323
Quantitative Estimate Of Drug Likeness（Qed）
0.449