Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9732
- Core Entity Id
- 13985
- Source Entity Count
- 1
- Preferred Name
- Pavetannin b6
- Name En
- Pubchem Id
- 10010849
- Smiles Canonical
- C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
- Molecular Formula
- C45H36O18
- Molecular Weight
- 864.7650
- Inchikey
- BYSRPHRKESMCPO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2
- Isomeric Smiles
- C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
- Cas Id
- 86631-43-8
- Ob Score
- Mol Logp
- 4.2424
- Num H Donors
- 14
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aesculitannin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aesculitannin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pavetannin b6
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pavetannin b6
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aesculitannin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
aesculitannin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
pavetannin b6
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl]-3,4-dihydro-, [2S-[2alpha,3alpha,4beta(2S*,3R*),8alpha,14alpha,15S*]]-
Role
alias
Source
HERB_v2
Preferred
No
Name
8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl]-3,4-dihydro-, [2S-[2alpha,3alpha,4beta(2S*,3R*),8alpha,14alpha,15S*]]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
86631-43-8
Role
alias
Source
HERB_v2
Preferred
No
Name
86631-43-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040739819
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040739819
Role
alias
Source
HERB_v2
Preferred
No
Name
Aesculitannin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aesculitannin B
Role
alias
Source
HERB_v2
Preferred
No
Name
C45H36O18
Role
alias
Source
itcmdb_public
Preferred
No
Name
C45H36O18
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechin(2b->7,4b->8)-ent-epicatechin(4a->8)catechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catechin(2b->7,4b->8)-ent-epicatechin(4a->8)catechin
Role
alias
Source
HERB_v2
Preferred
No
Name
Compound NP-004204
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound NP-004204
Role
alias
Source
HERB_v2
Preferred
No
Name
Pavetannin B6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pavetannin B6
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13284073
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13284073
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Aesculitannin b5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl]-3,4-dihydro-, [2S-[2alpha,3alpha,4beta(2S*,3R*),8alpha,14alpha,15S*]]-86631-43-8AKOS040739819C45H36O18Catechin(2b->7,4b->8)-ent-epicatechin(4a->8)catechinCompound NP-004204SCHEMBL13284073
Cross References
Trusted external identifiers retained for this final record.
Cas
86631-43-8
Herb
HBIN014768HBIN038974
Npass
NPC73517
Tcmid
666
Tcm Id
2009
Pub Chem
1001084910161955713990885
Tcmbank
TCMBANKIN021106TCMBANKIN041851
Etcm Ingredient
aesculitannin B
Itcmdb Generated
ITX-INGREDIENT-FD2C2E8B97BB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2
Mol Wt
864.7650000000008
Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Mol Log P
4.242400000000016
In Ch Ikey
BYSRPHRKESMCPO-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/00666.mol2
Reference
3523
Num Hdonors
14
Drug Likeness
0.11
Num Hacceptors
18
Isomeric Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Canonical Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Herb Alias Names
Pavetannin B686631-43-85,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentolC45H36O18Compound NP-004204SCHEMBL13284073AKOS040739819Catechin(2b->7,4b->8)-ent-epicatechin(4a->8)catechin8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl]-3,4-dihydro-, [2S-[2alpha,3alpha,4beta(2S*,3R*),8alpha,14alpha,15S*]]-
Molecular Weight
864.190
Molecular Weight
864.76864.8 g/mol
Molecular Formula
C45H36O18
Molecular Formula
C45H36O18
Molecular Formula
C45H36O18
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.110