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
- 12975
- Core Entity Id
- 17590
- Source Entity Count
- 1
- Preferred Name
- Brasiliensophyllicacid a
- Name En
- Pubchem Id
- 10257238
- Smiles Canonical
- CC1C(OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CC=C(C)C)CC4CC(C4(C)C)C(=C)C)C
- Molecular Formula
- C35H44O6
- Molecular Weight
- 560.7310
- Inchikey
- FLGWKMXAOWPYPP-HTHJSOGMSA-N
- Inchi
- InChI=1S/C35H44O6/c1-19(2)14-15-35(18-24-16-26(20(3)4)34(24,7)8)32(39)28(25(17-27(36)37)23-12-10-9-11-13-23)31-29(33(35)40)30(38)21(5)22(6)41-31/h9-14,21-22,24-26,39H,3,15-18H2,1-2,4-8H3,(H,36,37)/t21-,22+,24-,25?,26-,35?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H](OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CC=C(C)C)C[C@@H]4C[C@H](C4(C)C)C(=C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.4889
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Brasiliensophyllic acid A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Brasiliensophyllic acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Brasiliensophyllicacid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Brasiliensophyllicacid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
巴西胡桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA XI HU TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Brazilian Calaba
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
BRASILIENSOPHYLLIC ACID A
Role
alias
Source
HERB_v2
Preferred
No
Name
BRASILIENSOPHYLLIC ACID A
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464313
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464313
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobrasiliensophyllic acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isobrasiliensophyllicacid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL463087
Role
alias
Source
HERB_v2
Preferred
No
Name
ISOBRASILIENSOPHYLLIC ACID A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobrasiliensophyllic acid B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isobrasiliensophyllicacid b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL463705
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOBRASILIENSOPHYLLIC ACID B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Brasiliensophyllic acid B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Brasiliensophyllicacid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
brasiliensophyllicacid b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BRASILIENSOPHYLLIC ACID B
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516518
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Brasiliensophyllic acid A巴西胡桐BA XI HU TONGBrazilian CalabaCHEMBL464313Isobrasiliensophyllic acid AIsobrasiliensophyllicacid aCHEMBL463087Isobrasiliensophyllic acid BIsobrasiliensophyllicacid bCHEMBL463705Brasiliensophyllic acid BBrasiliensophyllicacid bCHEMBL516518
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018807HBIN030503HBIN030504HBIN018808
Npass
NPC91859NPC70527
Tcmid
259111259112602592
Pub Chem
10257238100307134456669344566684
Tcmbank
TCMBANKIN007006TCMBANKIN026668TCMBANKIN014594TCMBANKIN025197TCMBANKIN032789TCMBANKIN028916TCMBANKIN007731
Etcm Ingredient
Brasiliensophyllic acid AIsobrasiliensophyllic acid AIsobrasiliensophyllic acid BBrasiliensophyllic acid B
Itcmdb Generated
ITX-INGREDIENT-1DF4191E01E3ITX-INGREDIENT-32037D07F67BITX-INGREDIENT-1022EED01F7DITX-INGREDIENT-7A30D57EB198ITX-INGREDIENT-01EA8A940870ITX-INGREDIENT-271C0334CB12ITX-INGREDIENT-6F912B239266
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H44O6/c1-19(2)14-15-35(18-24-16-26(20(3)4)34(24,7)8)32(39)28(25(17-27(36)37)23-12-10-9-11-13-23)31-29(33(35)40)30(38)21(5)22(6)41-31/h9-14,21-22,24-26,39H,3,15-18H2,1-2,4-8H3,(H,36,37)/t21-,22+,24-,25?,26-,35?/m0/s1
Mol Wt
560.7310000000001
Smiles
CC1C(OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CC=C(C)C)CC4CC(C4(C)C)C(=C)C)C
Mol Log P
7.488900000000009
In Ch Ikey
FLGWKMXAOWPYPP-HTHJSOGMSA-N
Tcm Name
巴西胡桐
Tcm Name2
BA XI HU TONG
Mol2 Path
/TCM_database/2007_3d_all/02591.mol2
Reference
3019
Num Hdonors
2
Tcm Name En
Brazilian Calaba
Drug Likeness
0.24
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@H](OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CC=C(C)C)C[C@@H]4C[C@H](C4(C)C)C(=C)C)C
Canonical Smiles
CC1C(OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CC=C(C)C)CC4CC(C4(C)C)C(=C)C)C
Herb Alias Names
BRASILIENSOPHYLLIC ACID ACHEMBL464313
Molecular Weight
560.310
Molecular Weight
560.7 g/mol
Molecular Formula
C35H44O6
Molecular Formula
C35H44O6
Molecular Formula
C35H44O6
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.201