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
- 29017
- Core Entity Id
- 35439
- Source Entity Count
- 1
- Preferred Name
- Panacon
- Name En
- Pubchem Id
- 6325774
- Smiles Canonical
- CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C
- Molecular Formula
- C36H62O8
- Molecular Weight
- 622.8840
- Inchikey
- COZUZLCKOUNNJQ-BABYYJQJSA-N
- Inchi
- InChI=1S/C36H62O8/c1-31(2)13-9-14-36(8,44-31)20-10-16-35(7)26(20)21(38)18-24-33(5)15-12-25(32(3,4)23(33)11-17-34(24,35)6)43-30-29(41)28(40)27(39)22(19-37)42-30/h20-30,37-41H,9-19H2,1-8H3/t20?,21-,22-,23?,24?,25+,26?,27-,28+,29-,30+,33+,34-,35?,36?/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C(C1CC[C@@]3(C2C[C@H](C4C3(CCC4C5(CCCC(O5)(C)C)C)C)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5652
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Panacon
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Panacon
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Panacon
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Panacon
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
panacon
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8R,10R,12R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O3DSS
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8R,10R,12R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triolAC1O3DSS
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038729
Npass
NPC213491
Tcmid
16571
Sym Map
SMIT17089
Pub Chem
6325774
Tcmbank
TCMBANKIN033148
Etcm Ingredient
Panacon
Itcmdb Generated
ITX-INGREDIENT-A999A4479FDB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H62O8/c1-31(2)13-9-14-36(8,44-31)20-10-16-35(7)26(20)21(38)18-24-33(5)15-12-25(32(3,4)23(33)11-17-34(24,35)6)43-30-29(41)28(40)27(39)22(19-37)42-30/h20-30,37-41H,9-19H2,1-8H3/t20?,21-,22-,23?,24?,25+,26?,27-,28+,29-,30+,33+,34-,35?,36?/m1/s1
Mol Wt
622.8840000000006
Smiles
CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C
Mol Log P
4.565200000000007
Version
v1,v2
In Ch Ikey
COZUZLCKOUNNJQ-BABYYJQJSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.289
Num Hacceptors
8
Isomeric Smiles
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2C[C@H](C4C3(CCC4C5(CCCC(O5)(C)C)C)C)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C
Molecular Weight
622.440
Molecular Formula
C36H62O8
Molecular Formula
C36H62O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.239
Quantitative Estimate Of Drug Likeness（Qed）
0.289