Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 4Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29941
- Core Entity Id
- 36464
- Source Entity Count
- 1
- Preferred Name
- Picropodophyllotoxin acetate
- Name En
- Pubchem Id
- 233299
- Smiles Canonical
- CC(=O)OC1C2COC(=O)C2C(C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
- Molecular Formula
- C24H24O9
- Molecular Weight
- 456.4470
- Inchikey
- SASVNKPCTLROPQ-RGXPITOMSA-N
- Inchi
- InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21+,22-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9800
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Picropodophyllotoxin acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Picropodophyllotoxin acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Picropodophyllotoxin acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Picropodophyllotoxin acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
莲叶桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN YE TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lotusleaftung
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
38491-90-6
Role
alias
Source
HERB_v2
Preferred
No
Name
38491-90-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_002323
Role
alias
Source
HERB_v2
Preferred
No
Name
BSPBio_002323
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picropodophyllin, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picropodophyllin, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
SR-05000002684
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR-05000002684
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_000807
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_000807
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_000662
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum3_000662
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum4_001634
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum4_001634
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_000447
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum5_000447
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_001662
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_001662
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
莲叶桐LIAN YE TONGLotusleaftung38491-90-6BSPBio_002323Picropodophyllin, acetateSR-05000002684Spectrum2_000807Spectrum3_000662Spectrum4_001634Spectrum5_000447Spectrum_001662
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039894
Npass
NPC13985
Tcmid
17328
Pub Chem
233299
Tcmbank
TCMBANKIN040755
Etcm Ingredient
Picropodophyllotoxin acetate
Itcmdb Generated
ITX-INGREDIENT-84A5B1158393
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21+,22-/m0/s1
Mol Wt
456.4470000000003
Mol Log P
2.980000000000001
In Ch Ikey
SASVNKPCTLROPQ-RGXPITOMSA-N
Tcm Name
莲叶桐
Tcm Name2
LIAN YE TONG
Mol2 Path
/TCM_database/2007_3d_all/17342.mol2
Reference
3218, 3220, 5038
Num Hdonors
0
Tcm Name En
Lotusleaftung
Drug Likeness
0.629
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@@H]1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
Canonical Smiles
CC(=O)OC1C2COC(=O)C2C(C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC
Herb Alias Names
38491-90-6SR-05000002684Picropodophyllin, acetateSpectrum_001662Spectrum2_000807Spectrum3_000662Spectrum4_001634Spectrum5_000447BSPBio_002323
Molecular Weight
456.140
Molecular Weight
456.4 g/mol
Molecular Formula
C24H24O9
Molecular Formula
C24H24O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.710
Quantitative Estimate Of Drug Likeness（Qed）
0.629