IngredientID 43010
2,7,2',7',2''-pentahydroxy-4,4',4'',7''-tetramethoxy-1,8,1',1''-triphenanthrene
C46H34O9
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43010
- Core Entity Id
- 86021
- Source Entity Count
- 1
- Preferred Name
- 2,7,2',7',2''-pentahydroxy-4,4',4'',7''-tetramethoxy-1,8,1',1''-triphenanthrene
- Name En
- Pubchem Id
- 11614664
- Smiles Canonical
- COc1ccc2c(ccc3c(-c4c(O)ccc5c4ccc4c(-c6c(O)cc(OC)c7c6ccc6cc(O)ccc67)c(O)cc(OC)c45)c(O)cc(OC)c32)c1
- Molecular Formula
- C46H34O9
- Molecular Weight
- 731.0000
- Inchikey
- UVRKBDXVSOFXIN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C46H34O9/c1-52-25-8-12-27-23(18-25)6-10-30-41(27)38(54-3)19-34(49)44(30)43-29-13-14-32-42(28(29)15-16-33(43)48)39(55-4)21-36(51)46(32)45-31-9-5-22-17-24(47)7-11-26(22)40(31)37(53-2)20-35(45)50/h5-21,47-51H,1-4H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 9.0000
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 138.0000
- Molecular Volume
- 469.0000
- Alogp
- 9.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,7,2',7',2''-pentahydroxy-4,4',4'',7''-tetramethoxy-1,8,1',1''-triphenanthrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,7,2',7',2''-pentahydroxy-4,4',4'',7''-tetramethoxy-1,8,1',1''-triphenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cremastra appendiculata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山慈菇Cremastra appendiculataAsarum sagittarioides2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN009984
Etcm Ingredient
2,7,2',7',2''-pentahydroxy-4,4',4'',7''-tetramethoxy-1,8,1',1''-triphenanthrene
Itcmdb Generated
ITX-INGREDIENT-962836CBFE4AITX-INGREDIENT-B93D20C4A4CD
Attributes
Merged source attributes and domain-specific metadata.
Alog P
9
Smiles
c1(OC([H])([H])[H])c([H])c([H])c(c(c(OC([H])([H])[H])c([H])c(O[H])c2c3c(c([H])c([H])c(c(c4c(O[H])c([H])c(OC([H])([H])[H])c(c(c([H])c([H])c(O[H])c5[H])c5c([H])c6[H])c46)c(O[H])c([H])c7OC([H])([H])[H])c
78)c8c([H])c([H])c3O[H])c2c([H])c9[H])c9c1[H]
37 Flag
37
C Count
46
N Count
0
O Count
9
P Count
0
S Count
0
Tcm Name
山慈菇
Tcm Name2
Cremastra appendiculata
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Cremastra appendiculata/Structure/2,7,2',7',2''-pentahydroxy-4,4',4'',7''-tetramethoxy-1,8,1',1''-triphenanthrene.mol2
Tcm Name En
Asarum sagittarioides
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
5
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
9
Molecular Weight
730.220
Molecular Volume
469
Molecular Weight
731
Molecular Formula
C46H34O9
Molecular Formula
C46H34O9
Num Rotatable Bonds
6
Molecular Polar Surface Area
138
Fda Maximum Daily Dose (Fdamdd)
0.985
Quantitative Estimate Of Drug Likeness（Qed）
0.106