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
- 36320
- Core Entity Id
- 43563
- Source Entity Count
- 1
- Preferred Name
- Vaticanol d
- Name En
- Pubchem Id
- 16133852
- Smiles Canonical
- C1=CC(=CC=C1C2C3C(C4=CC(=CC(=C4C(C5=C(C=C(C(=C35)C2C6=CC(=CC(=C6)O)O)O)O)C(C7=CC=C(C=C7)O)C8=C(C=C(C=C8O)C9C(C1C(C2=C(C=C(C=C2C2C(OC3=CC(=C9C1=C23)O)C1=CC=C(C=C1)O)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)O)O)C1=CC=C(C=C1)O)O
- Molecular Formula
- C84H64O18
- Molecular Weight
- 1361.4180
- Inchikey
- MLJLWGSFBAPOSJ-WPOIGHBWSA-N
- Inchi
- InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-54-30-52(93)33-59(98)72(54)81(77-61(100)34-60(99)75-69(42-25-50(91)29-51(92)26-42)65(79(64)82(75)77)37-3-15-45(86)16-4-37)68(40-9-21-48(89)22-10-40)74-56(95)27-43(28-57(74)96)70-66(38-5-17-46(87)18-6-38)80-67(39-7-19-47(88)20-8-39)71-55(31-53(94)32-58(71)97)73-78-63(35-62(101)76(70)83(78)80)102-84(73)41-11-23-49(90)24-12-41/h1-35,64-70,73,79-81,84-101H/t64-,65+,66+,67-,68+,69+,70+,73+,79+,80?,81+,84-/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1[C@H]2[C@H]3[C@H](C4=C([C@H](C5=C(C=C(C(=C35)[C@@H]2C6=CC(=CC(=C6)O)O)O)O)[C@H](C7=CC=C(C=C7)O)C8=C(C=C(C=C8O)[C@@H]9[C@H](C1[C@H](C2=C(C=C(C=C2O)O)[C@H]2[C@@H](OC3=C2C1=C9C(=C3)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)C(=CC(=C4)O)O)C1=CC=C(C=C1)O)O
- Cas Id
- Ob Score
- Mol Logp
- 15.2282
- Num H Donors
- 17
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vaticanol d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vaticanol d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vaticanol d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047771
Tcmid
22341
Pub Chem
16133852
Tcmbank
TCMBANKIN040648
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-54-30-52(93)33-59(98)72(54)81(77-61(100)34-60(99)75-69(42-25-50(91)29-51(92)26-42)65(79(64)82(75)77)37-3-15-45(86)16-4-37)68(40-9-21-48(89)22-10-40)74-56(95)27-43(28-57(74)96)70-66(38-5-17-46(87)18-6-38)80-67(39-7-19-47(88)20-8-39)71-55(31-53(94)32-58(71)97)73-78-63(35-62(101)76(70)83(78)80)102-84(73)41-11-23-49(90)24-12-41/h1-35,64-70,73,79-81,84-101H/t64-,65+,66+,67-,68+,69+,70+,73+,79+,80?,81+,84-/m0/s1
Mol Wt
1361.418000000001
Smiles
C1=CC(=CC=C1C2C3C(C4=CC(=CC(=C4C(C5=C(C=C(C(=C35)C2C6=CC(=CC(=C6)O)O)O)O)C(C7=CC=C(C=C7)O)C8=C(C=C(C=C8O)C9C(C1C(C2=C(C=C(C=C2C2C(OC3=CC(=C9C1=C23)O)C1=CC=C(C=C1)O)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)O)O)C1=CC=C(C=C1)O)O
Mol Log P
15.22819999999995
In Ch Ikey
MLJLWGSFBAPOSJ-WPOIGHBWSA-N
Mol2 Path
/TCM_database/2007_3d_all/22357.mol2
Reference
2234
Num Hdonors
17
Drug Likeness
0.06
Num Hacceptors
18
Isomeric Smiles
C1=CC(=CC=C1[C@H]2[C@H]3[C@H](C4=C([C@H](C5=C(C=C(C(=C35)[C@@H]2C6=CC(=CC(=C6)O)O)O)O)[C@H](C7=CC=C(C=C7)O)C8=C(C=C(C=C8O)[C@@H]9[C@H](C1[C@H](C2=C(C=C(C=C2O)O)[C@H]2[C@@H](OC3=C2C1=C9C(=C3)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)C(=CC(=C4)O)O)C1=CC=C(C=C1)O)O
Canonical Smiles
C1=CC(=CC=C1C2C3C(C4=C(C(C5=C(C=C(C(=C35)C2C6=CC(=CC(=C6)O)O)O)O)C(C7=CC=C(C=C7)O)C8=C(C=C(C=C8O)C9C(C1C(C2=C(C=C(C=C2O)O)C2C(OC3=C2C1=C9C(=C3)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)C(=CC(=C4)O)O)C1=CC=C(C=C1)O)O
Molecular Formula
C84H64O18
Molecular Formula
C84H64O18
Num Rotatable Bonds
10