Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29703
- Core Entity Id
- 36198
- Source Entity Count
- 1
- Preferred Name
- Pholidotanin
- Name En
- Pubchem Id
- 5320533
- Smiles Canonical
- CC(CCC(C)C(=C)C)C1CCC2C1(C3CC3C4C2CCC5C4CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C
- Molecular Formula
- C39H56O3
- Molecular Weight
- 572.8740
- Inchikey
- KEZXVHCIQLIBOO-CIAFOILYSA-N
- Inchi
- InChI=1S/C39H56O3/c1-23(2)24(3)8-9-25(4)31-18-19-33-29-15-17-32-28(37(29)30-22-34(30)39(31,33)7)16-20-35(38(32,5)6)42-36(41)21-12-26-10-13-27(40)14-11-26/h10-14,21,24-25,28-35,37,40H,1,8-9,15-20,22H2,2-7H3/b21-12+
- Isomeric Smiles
- CC(CCC(C)C(=C)C)C1CCC2C1(C3CC3C4C2CCC5C4CCC(C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C
- Cas Id
- Ob Score
- Mol Logp
- 9.7065
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pholidotanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pholidotanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pholidotanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pholidotanin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039586
Npass
NPC170611
Tcmid
17161
Pub Chem
5320533
Tcmbank
TCMBANKIN021829
Etcm Ingredient
Pholidotanin
Itcmdb Generated
ITX-INGREDIENT-F67AD86AD11C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H56O3/c1-23(2)24(3)8-9-25(4)31-18-19-33-29-15-17-32-28(37(29)30-22-34(30)39(31,33)7)16-20-35(38(32,5)6)42-36(41)21-12-26-10-13-27(40)14-11-26/h10-14,21,24-25,28-35,37,40H,1,8-9,15-20,22H2,2-7H3/b21-12+
Mol Wt
572.8740000000004
Smiles
CC(CCC(C)C(=C)C)C1CCC2C1(C3CC3C4C2CCC5C4CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C
Mol Log P
9.706499999999997
In Ch Ikey
KEZXVHCIQLIBOO-CIAFOILYSA-N
Num Hdonors
1
Drug Likeness
0.192
Num Hacceptors
3
Isomeric Smiles
CC(CCC(C)C(=C)C)C1CCC2C1(C3CC3C4C2CCC5C4CCC(C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C
Canonical Smiles
CC(CCC(C)C(=C)C)C1CCC2C1(C3CC3C4C2CCC5C4CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C
Molecular Weight
572.420
Molecular Formula
C39H56O3
Molecular Formula
C39H56O3
Molecular Formula
C39H56O3
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.624
Quantitative Estimate Of Drug Likeness（Qed）
0.192